N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide

C17H21N5O2S — CID 4972171

IUPACN-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
SMILESCCC(CO)NC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CCCC4
InChIInChI=1S/C17H21N5O2S/c1-3-10(8-23)19-16(24)14-20-15-13-11-6-4-5-7-12(11)25-17(13)18-9(2)22(15)21-14/h10,23H,3-8H2,1-2H3,(H,19,24)
InChIKeyAHFMLEKCXJUJON-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.03
Rot. Bonds4

About N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide

N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide (PubChem CID 4972171) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
PubChem CID4972171
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
SMILESCCC(CO)NC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CCCC4
InChIInChI=1S/C17H21N5O2S/c1-3-10(8-23)19-16(24)14-20-15-13-11-6-4-5-7-12(11)25-17(13)18-9(2)22(15)21-14/h10,23H,3-8H2,1-2H3,(H,19,24)
InChIKeyAHFMLEKCXJUJON-UHFFFAOYSA-N
XLogP2.03
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide with MolForge

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Related Compounds

diethyl-[3-[(7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl)amino]propyl]azanium
CID 2030618
N-(2-hydroxyethyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4860407
2-[[(14R)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034935
2-[[(14S)-7,14-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carbonyl]amino]ethyl-diethylazanium
CID 2034937
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
N-(3-ethoxypropyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886581
(14S)-7,14-dimethyl-N-(3-morpholin-4-ylpropyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2032242
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 35572316
(7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 4886929
7-methyl-10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 700829
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide (CID 4972171) is N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide is CCC(CO)NC(=O)c1nc2c3c4c(sc3nc(C)n2n1)CCCC4.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The InChIKey is AHFMLEKCXJUJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-3-10(8-23)19-16(24)14-20-15-13-11-6-4-5-7-12(11)25-17(13)18-9(2)22(15)21-14/h10,23H,3-8H2,1-2H3,(H,19,24).
What are the key properties of N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-7-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide is sourced from PubChem (CID 4972171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).