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

C29H29N5O2S — CID 134600383

IUPACN-[(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
SMILESC=c1[nH]c2c(C(=O)N[C@H]3CCC[C@@H](N)C3)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C29H29N5O2S/c1-17-15-22(36-21-9-4-3-5-10-21)11-12-23(17)34-18(2)32-26-25-24(34)13-14-31-29(25)37-27(26)28(35)33-20-8-6-7-19(30)16-20/h3-5,9-15,19-20,32H,2,6-8,16,30H2,1H3,(H,33,35)/t19-,20+/m1/s1
InChIKeyDULAVKRPWUFMPH-UXHICEINSA-N
MW511.65 g/mol
LogP5.36
Rot. Bonds5

About 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

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 (PubChem CID 134600383) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134600383
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-[(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
SMILESC=c1[nH]c2c(C(=O)N[C@H]3CCC[C@@H](N)C3)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C29H29N5O2S/c1-17-15-22(36-21-9-4-3-5-10-21)11-12-23(17)34-18(2)32-26-25-24(34)13-14-31-29(25)37-27(26)28(35)33-20-8-6-7-19(30)16-20/h3-5,9-15,19-20,32H,2,6-8,16,30H2,1H3,(H,33,35)/t19-,20+/m1/s1
InChIKeyDULAVKRPWUFMPH-UXHICEINSA-N
XLogP5.36
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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,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
N-[(1R,3S)-3-aminocyclohexyl]-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 129234171
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-[(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
N-[(1R,3R)-3-acetamidocyclohexyl]-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 129233962
N-[(1R)-2-aminocyclopentyl]-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 129233597
7-(2-methyl-4-phenoxyphenyl)-N-[(4S)-2-methylpiperidin-4-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223009
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234146
N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-methylidene-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1[nH]c2c(C(=O)N[C@H]3CCC[C@@H](N)C3)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of 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?
The InChIKey is DULAVKRPWUFMPH-UXHICEINSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-17-15-22(36-21-9-4-3-5-10-21)11-12-23(17)34-18(2)32-26-25-24(34)13-14-31-29(25)37-27(26)28(35)33-20-8-6-7-19(30)16-20/h3-5,9-15,19-20,32H,2,6-8,16,30H2,1H3,(H,33,35)/t19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 511.65 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134600383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).