(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide

C24H24N8OS — CID 170962428

IUPAC(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
SMILESCc1nc(NC(=O)[C@H]2CCc3n[nH]nc3C2)sc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C24H24N8OS/c1-13-21(34-24(27-13)29-22(33)16-6-7-19-20(10-16)31-32-30-19)17-11-25-23(26-12-17)28-18-8-14-4-2-3-5-15(14)9-18/h2-5,11-12,16,18H,6-10H2,1H3,(H,25,26,28)(H,27,29,33)(H,30,31,32)/t16-/m0/s1
InChIKeyVXLHYMVSHKRWIS-INIZCTEOSA-N
MW472.58 g/mol
LogP3.35
Rot. Bonds5

About (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide

(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide (PubChem CID 170962428) has the molecular formula C24H24N8OS and a molecular weight of 472.58 g/mol. Its IUPAC name is (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
PubChem CID170962428
Molecular FormulaC24H24N8OS
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
SMILESCc1nc(NC(=O)[C@H]2CCc3n[nH]nc3C2)sc1-c1cnc(NC2Cc3ccccc3C2)nc1
InChIInChI=1S/C24H24N8OS/c1-13-21(34-24(27-13)29-22(33)16-6-7-19-20(10-16)31-32-30-19)17-11-25-23(26-12-17)28-18-8-14-4-2-3-5-15(14)9-18/h2-5,11-12,16,18H,6-10H2,1H3,(H,25,26,28)(H,27,29,33)(H,30,31,32)/t16-/m0/s1
InChIKeyVXLHYMVSHKRWIS-INIZCTEOSA-N
XLogP3.35
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide with MolForge

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Related Compounds

(5S)-N-[(1S)-1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 170962370
(5S)-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-propan-2-yloxyphenyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 170962441
[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-oxa-2,9-diazaspiro[5.5]undec-2-en-9-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 174194597
(3R)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 94176222
N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carboxamide
CID 171108061
N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 31519206
N-(5-methyl-1H-pyrazol-3-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127185
2-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
CID 135382534
1-(cyclopropanecarbonyl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 31154278
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pyrimidine-5-carboxylic acid
CID 83178304
N-(2,3-dihydro-1H-inden-2-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 178038423
N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 58310850

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The IUPAC name of (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide (CID 170962428) is (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The canonical SMILES for (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide is Cc1nc(NC(=O)[C@H]2CCc3n[nH]nc3C2)sc1-c1cnc(NC2Cc3ccccc3C2)nc1.
What is the InChIKey of (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The InChIKey is VXLHYMVSHKRWIS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N8OS/c1-13-21(34-24(27-13)29-22(33)16-6-7-19-20(10-16)31-32-30-19)17-11-25-23(26-12-17)28-18-8-14-4-2-3-5-15(14)9-18/h2-5,11-12,16,18H,6-10H2,1H3,(H,25,26,28)(H,27,29,33)(H,30,31,32)/t16-/m0/s1.
What are the key properties of (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
(5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide has a molecular weight of 472.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[5-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 170962428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).