N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H23N5O4S — CID 129223011

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCO[C@H]1CNCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23N5O4S/c1-34-20-14-27-13-18(20)29-24(32)23-22-21-19(11-12-28-25(21)36-23)31(26(33)30-22)15-7-9-17(10-8-15)35-16-5-3-2-4-6-16/h2-12,18,20,27H,13-14H2,1H3,(H,29,32)(H,30,33)/t18?,20-/m0/s1
InChIKeyVSBSSULLWVCLFP-IJHRGXPZSA-N
MW501.57 g/mol
LogP4.49
Rot. Bonds6

About N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223011) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129223011
Molecular FormulaC26H23N5O4S
Molecular Weight501.57 g/mol
Exact Mass501.15
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCO[C@H]1CNCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23N5O4S/c1-34-20-14-27-13-18(20)29-24(32)23-22-21-19(11-12-28-25(21)36-23)31(26(33)30-22)15-7-9-17(10-8-15)35-16-5-3-2-4-6-16/h2-12,18,20,27H,13-14H2,1H3,(H,29,32)(H,30,33)/t18?,20-/m0/s1
InChIKeyVSBSSULLWVCLFP-IJHRGXPZSA-N
XLogP4.49
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

PMID17929793C23e
CID 16659801
PMID17929793C23i
CID 16659802
PMID17929793C23c
CID 16659967
PMID22266036C12e
CID 16118537
PMID17929793C23h
CID 16659803
5-(4-Methoxyphenyl)-13-((prop-2-yn-1-yl)amino)-8-thia-3,5,10-triazatricyclo(7.4.0.0^(2,7))trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634102
(4S)-14-(4-chlorophenyl)-4-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 16659805
14-(4-Methylphenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 16659966
(5R)-5-methyl-14-(4-methylphenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 16659968
5-(4-Methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585406
(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 23657393
5-(4-Methoxyphenyl)-13-(propylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16117042

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223011) is N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CO[C@H]1CNCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is VSBSSULLWVCLFP-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-34-20-14-27-13-18(20)29-24(32)23-22-21-19(11-12-28-25(21)36-23)31(26(33)30-22)15-7-9-17(10-8-15)35-16-5-3-2-4-6-16/h2-12,18,20,27H,13-14H2,1H3,(H,29,32)(H,30,33)/t18?,20-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129223011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).