1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C18H17N5OS — CID 163387850

IUPAC1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(N3CCC[C@@H]3C#N)cc2)cs1
InChIInChI=1S/C18H17N5OS/c1-2-17-21-16(12-25-17)22-18(24)20-11-13-5-7-14(8-6-13)23-9-3-4-15(23)10-19/h1,5-8,12,15H,3-4,9,11H2,(H2,20,22,24)/t15-/m1/s1
InChIKeyNQHKEMGCMHSOJV-OAHLLOKOSA-N
MW351.44 g/mol
LogP2.94
Rot. Bonds4

About 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 163387850) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID163387850
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(N3CCC[C@@H]3C#N)cc2)cs1
InChIInChI=1S/C18H17N5OS/c1-2-17-21-16(12-25-17)22-18(24)20-11-13-5-7-14(8-6-13)23-9-3-4-15(23)10-19/h1,5-8,12,15H,3-4,9,11H2,(H2,20,22,24)/t15-/m1/s1
InChIKeyNQHKEMGCMHSOJV-OAHLLOKOSA-N
XLogP2.94
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(cyanomethyl)anilino]methyl]-1,3-thiazol-2-yl]-N-cyclopropylacetamide
CID 86791071
1-[4-[(1S)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97233107
N-(2-methyl-1,3-thiazol-4-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145485942
1-[4-(Aminomethyl)-3-fluorophenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 151015901
1-[1-[4-(3,3-Difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101597
1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223284
1-(2-Fluoro-4-methylphenyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
CID 56794664
1-(4-Methylphenyl)-3-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]urea
CID 9508989
1-(4-Methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11633403
(4S)-1-[2-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpyrrolidin-1-ium-1-carboxamide
CID 91502250
(4S)-N-(cyanomethyl)-2,4-dimethyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
CID 91504896
(2R)-N-(cyanomethyl)-2-methyl-1-(2-phenyl-1,3-thiazol-4-yl)pyrrolidin-1-ium-1-carboxamide
CID 91522105

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 163387850) is 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCc2ccc(N3CCC[C@@H]3C#N)cc2)cs1.
What is the InChIKey of 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is NQHKEMGCMHSOJV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-2-17-21-16(12-25-17)22-18(24)20-11-13-5-7-14(8-6-13)23-9-3-4-15(23)10-19/h1,5-8,12,15H,3-4,9,11H2,(H2,20,22,24)/t15-/m1/s1.
What are the key properties of 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 351.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 163387850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).