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

C22H23N5OS — CID 167101602

IUPAC1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC2CCN(c3cccc(C4(C#N)CC4)c3)CC2)cs1
InChIInChI=1S/C22H23N5OS/c1-2-20-25-19(14-29-20)26-21(28)24-13-16-6-10-27(11-7-16)18-5-3-4-17(12-18)22(15-23)8-9-22/h1,3-5,12,14,16H,6-11,13H2,(H2,24,26,28)
InChIKeyVLEBGSGYIMKDOR-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.72
Rot. Bonds5

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

1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101602) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101602
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC2CCN(c3cccc(C4(C#N)CC4)c3)CC2)cs1
InChIInChI=1S/C22H23N5OS/c1-2-20-25-19(14-29-20)26-21(28)24-13-16-6-10-27(11-7-16)18-5-3-4-17(12-18)22(15-23)8-9-22/h1,3-5,12,14,16H,6-11,13H2,(H2,24,26,28)
InChIKeyVLEBGSGYIMKDOR-UHFFFAOYSA-N
XLogP3.72
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1,3-thiazol-4-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145485942
N-[2-[4-cyano-N-(spiro[2.5]octan-6-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
CID 145326715
N-(4-methyl-1,3-thiazol-2-yl)-4-[(2-propan-2-ylanilino)methyl]piperidine-1-carboxamide
CID 145485864
4-[[(2-butylcyclohexa-1,3-dien-5-yn-1-yl)amino]methyl]-N-(4-ethyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 145485883
1-[[4-[(2S)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387843
1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387850
1-[[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101321
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 167101331
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
CID 167101435
1-[[4-(2-Cyanopyrrolidin-1-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101671
1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101697

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101602) is 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCC2CCN(c3cccc(C4(C#N)CC4)c3)CC2)cs1.
What is the InChIKey of 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is VLEBGSGYIMKDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-2-20-25-19(14-29-20)26-21(28)24-13-16-6-10-27(11-7-16)18-5-3-4-17(12-18)22(15-23)8-9-22/h1,3-5,12,14,16H,6-11,13H2,(H2,24,26,28).
What are the key properties of 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 405.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(1-cyanocyclopropyl)phenyl]piperidin-4-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).