2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide

C18H23N7O2S — CID 132771700

IUPAC2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
SMILESN#CCN1CCCC(c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1
InChIInChI=1S/C18H23N7O2S/c19-5-9-25-8-1-3-13(11-25)14-4-7-21-17(22-14)24-18-23-15(12-28-18)16(27)20-6-2-10-26/h4,7,12-13,26H,1-3,6,8-11H2,(H,20,27)(H,21,22,23,24)
InChIKeyLUFAMOQSVZEJRN-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.49
Rot. Bonds8

About 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide

2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 132771700) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID132771700
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
SMILESN#CCN1CCCC(c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1
InChIInChI=1S/C18H23N7O2S/c19-5-9-25-8-1-3-13(11-25)14-4-7-21-17(22-14)24-18-23-15(12-28-18)16(27)20-6-2-10-26/h4,7,12-13,26H,1-3,6,8-11H2,(H,20,27)(H,21,22,23,24)
InChIKeyLUFAMOQSVZEJRN-UHFFFAOYSA-N
XLogP1.49
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 91770332
N-[cis-3-(6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 91793720
N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide
CID 124755372
2-[(3R)-3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
CID 129595946
2-[(3S)-3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
CID 129595948
2-[3-[2-[[4-(3,3-Difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
CID 132772074
N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90506053
[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 71695916
[2-amino-4-(1-hydroxyhexan-3-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 78151700
2-[2-[(1-Acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
CID 91114033
[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 117715784
[2-amino-4-(1-hydroxyheptan-3-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 118529048

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide (CID 132771700) is 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide is N#CCN1CCCC(c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1.
What is the InChIKey of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LUFAMOQSVZEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c19-5-9-25-8-1-3-13(11-25)14-4-7-21-17(22-14)24-18-23-15(12-28-18)16(27)20-6-2-10-26/h4,7,12-13,26H,1-3,6,8-11H2,(H,20,27)(H,21,22,23,24).
What are the key properties of 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide?
2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(cyanomethyl)piperidin-3-yl]pyrimidin-2-yl]amino]-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 132771700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).