(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C27H25N5O3S — CID 40737615

IUPAC(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12
InChIInChI=1S/C27H25N5O3S/c1-15-9-5-7-11-19(15)29-24(33)22-23-18-10-6-8-12-20(18)35-27(22,3)30-26-32(23)25(34)21(36-26)13-17-14-28-31(4)16(17)2/h5-14,22-23H,1-4H3,(H,29,33)/b21-13+/t22-,23+,27-/m0/s1
InChIKeyUIHMXPHIHFNKRK-UNTSQPGSSA-N
MW499.60 g/mol
LogP2.68
Rot. Bonds3

About (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 40737615) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

Compound Name(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
PubChem CID40737615
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12
InChIInChI=1S/C27H25N5O3S/c1-15-9-5-7-11-19(15)29-24(33)22-23-18-10-6-8-12-20(18)35-27(22,3)30-26-32(23)25(34)21(36-26)13-17-14-28-31(4)16(17)2/h5-14,22-23H,1-4H3,(H,29,33)/b21-13+/t22-,23+,27-/m0/s1
InChIKeyUIHMXPHIHFNKRK-UNTSQPGSSA-N
XLogP2.68
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide with MolForge

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Related Compounds

(1S,9R,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 129444477
(1R,9S,13E,16R)-13-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98223847
methyl (1S,9R,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 7234205
methyl (1S,9R,13E,16S)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98648019
(1R,9S,13E,16S)-13-[(4-methoxyphenyl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98146222
(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 19580507
13-[[4-(difluoromethoxy)phenyl]methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 5052580
methyl (13Z)-9-methyl-14-oxo-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 19583138
methyl (1R,9S,13Z,16R)-9-methyl-13-[(5-methylfuran-2-yl)methylidene]-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149119
(1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98153632
(1R,9S,13Z,16R)-16-acetyl-9-methyl-13-(1H-pyrrol-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98206717
(1R,9R,13Z,16R)-16-acetyl-13-[(2-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277987

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The IUPAC name of (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 40737615) is (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.
What is the SMILES notation for (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The canonical SMILES for (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12.
What is the InChIKey of (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The InChIKey is UIHMXPHIHFNKRK-UNTSQPGSSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-15-9-5-7-11-19(15)29-24(33)22-23-18-10-6-8-12-20(18)35-27(22,3)30-26-32(23)25(34)21(36-26)13-17-14-28-31(4)16(17)2/h5-14,22-23H,1-4H3,(H,29,33)/b21-13+/t22-,23+,27-/m0/s1.
What are the key properties of (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
(1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13E,16R)-13-[(1,5-dimethylpyrazol-4-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 40737615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).