N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H31N5O4S — CID 129223065

IUPACN-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2[nH]c(=C)n4-c2ccc(Oc3ccccc3)cc2C)C[C@H](OC)C1
InChIInChI=1S/C32H31N5O4S/c1-5-27(38)36-17-21(16-24(18-36)40-4)35-31(39)30-29-28-26(13-14-33-32(28)42-30)37(20(3)34-29)25-12-11-23(15-19(25)2)41-22-9-7-6-8-10-22/h5-15,21,24,34H,1,3,16-18H2,2,4H3,(H,35,39)/t21-,24+/m1/s1
InChIKeyVAINHWHSRHKHBB-QPPBQGQZSA-N
MW581.70 g/mol
LogP4.89
Rot. Bonds7

About N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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 129223065) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129223065
Molecular FormulaC32H31N5O4S
Molecular Weight581.70 g/mol
Exact Mass581.21
IUPAC NameN-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2[nH]c(=C)n4-c2ccc(Oc3ccccc3)cc2C)C[C@H](OC)C1
InChIInChI=1S/C32H31N5O4S/c1-5-27(38)36-17-21(16-24(18-36)40-4)35-31(39)30-29-28-26(13-14-33-32(28)42-30)37(20(3)34-29)25-12-11-23(15-19(25)2)41-22-9-7-6-8-10-22/h5-15,21,24,34H,1,3,16-18H2,2,4H3,(H,35,39)/t21-,24+/m1/s1
InChIKeyVAINHWHSRHKHBB-QPPBQGQZSA-N
XLogP4.89
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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

N-[(1S,3R)-3-aminocyclohexyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600383
N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234450
N-(2-acetamidocyclopentyl)-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600368
N-[(3R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222950
N-(3-aminocyclohexyl)-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233897
N-[(1R)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-6-methylidene-7-(4-methyl-6-phenoxy-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600386
tert-butyl (3R,5R)-3-methoxy-5-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 140812228
6-methylidene-7-(2-methyl-6-phenoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223248
N-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223207
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369163
N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 161367998
3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
CID 158994733

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223065) is N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2[nH]c(=C)n4-c2ccc(Oc3ccccc3)cc2C)C[C@H](OC)C1.
What is the InChIKey of N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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 VAINHWHSRHKHBB-QPPBQGQZSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-5-27(38)36-17-21(16-24(18-36)40-4)35-31(39)30-29-28-26(13-14-33-32(28)42-30)37(20(3)34-29)25-12-11-23(15-19(25)2)41-22-9-7-6-8-10-22/h5-15,21,24,34H,1,3,16-18H2,2,4H3,(H,35,39)/t21-,24+/m1/s1.
What are the key properties of N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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 581.70 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-methoxy-1-prop-2-enoylpiperidin-3-yl]-6-methylidene-7-(2-methyl-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 129223065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).