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

C25H21N5O3S — CID 129234180

IUPACN-[(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
SMILESO=C(N[C@@H]1CCCC1O)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C25H21N5O3S/c31-19-8-4-7-16(19)28-23(32)22-21-20-18(10-12-27-24(20)34-22)30(25(33)29-21)15-9-11-26-17(13-15)14-5-2-1-3-6-14/h1-3,5-6,9-13,16,19,31H,4,7-8H2,(H,28,32)(H,29,33)/t16-,19?/m1/s1
InChIKeyXMJBYWMGKCAFQS-VTBWFHPJSA-N
MW471.54 g/mol
LogP4.69
Rot. Bonds4

About 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

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 (PubChem CID 129234180) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID129234180
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC NameN-[(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
SMILESO=C(N[C@@H]1CCCC1O)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1
InChIInChI=1S/C25H21N5O3S/c31-19-8-4-7-16(19)28-23(32)22-21-20-18(10-12-27-24(20)34-22)30(25(33)29-21)15-9-11-26-17(13-15)14-5-2-1-3-6-14/h1-3,5-6,9-13,16,19,31H,4,7-8H2,(H,28,32)(H,29,33)/t16-,19?/m1/s1
InChIKeyXMJBYWMGKCAFQS-VTBWFHPJSA-N
XLogP4.69
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
methane;N-[1-(oxiran-2-ylmethyl)piperidin-3-yl]-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 175139339
6-oxo-N-[(1S,3S)-3-(2-oxobut-3-enyl)cyclopentyl]-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 160592682
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
N-[(1S,3R)-3-[1-[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-tetraen-3-yl]ethenylamino]cyclopentyl]prop-2-enamide
CID 134600331
N-[(3R,4R)-3-hydroxypiperidin-4-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 129223255
6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369276
6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234092

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCCC1O)c1sc2nccc3c2c1NC(=O)N3c1ccnc(-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is XMJBYWMGKCAFQS-VTBWFHPJSA-N. The full InChI is InChI=1S/C25H21N5O3S/c31-19-8-4-7-16(19)28-23(32)22-21-20-18(10-12-27-24(20)34-22)30(25(33)29-21)15-9-11-26-17(13-15)14-5-2-1-3-6-14/h1-3,5-6,9-13,16,19,31H,4,7-8H2,(H,28,32)(H,29,33)/t16-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129234180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).