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

C24H21N7O2S — CID 129233693

IUPACN-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C24H21N7O2S/c25-14-7-4-8-15(14)29-22(32)21-20-19-17(9-10-26-23(19)34-21)31(24(33)30-20)18-11-16(27-12-28-18)13-5-2-1-3-6-13/h1-3,5-6,9-12,14-15H,4,7-8,25H2,(H,29,32)(H,30,33)/t14-,15+/m0/s1
InChIKeyYUGLIFZTPOZTDJ-LSDHHAIUSA-N
MW471.55 g/mol
LogP4.05
Rot. Bonds4

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

N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233693) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129233693
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC NameN-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C24H21N7O2S/c25-14-7-4-8-15(14)29-22(32)21-20-19-17(9-10-26-23(19)34-21)31(24(33)30-20)18-11-16(27-12-28-18)13-5-2-1-3-6-13/h1-3,5-6,9-12,14-15H,4,7-8,25H2,(H,29,32)(H,30,33)/t14-,15+/m0/s1
InChIKeyYUGLIFZTPOZTDJ-LSDHHAIUSA-N
XLogP4.05
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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-[(1R)-2-hydroxycyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234180
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
N-[(1S,2R)-2-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 129233572
N-[(1S,2S)-2-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;sulfane
CID 160842077
N-[(1R)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233680
6-oxo-7-(2-phenyl-4-pyridinyl)-N-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 130474991
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,3R)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234197
N-[(1R,2R)-2-hydroxycyclopentyl]-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 129233743
6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-2-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;propane
CID 157099542
3-[[[(1R,2S)-2-aminocyclohexyl]amino]methyl]-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 129233994
6-oxo-7-(2-phenyl-4-pyridinyl)-N-[(1R,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 129233645
6-oxo-N-[(1R)-2-(prop-2-enoylamino)cyclopentyl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233691

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233693) is N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cc(-c2ccccc2)ncn1.
What is the InChIKey of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is YUGLIFZTPOZTDJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H21N7O2S/c25-14-7-4-8-15(14)29-22(32)21-20-19-17(9-10-26-23(19)34-21)31(24(33)30-20)18-11-16(27-12-28-18)13-5-2-1-3-6-13/h1-3,5-6,9-12,14-15H,4,7-8,25H2,(H,29,32)(H,30,33)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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 471.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-aminocyclopentyl]-6-oxo-7-(6-phenylpyrimidin-4-yl)-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 129233693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).