1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C20H21N5O2S — CID 167101697

IUPAC1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@H](CO)C2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C20H21N5O2S/c1-2-19-23-18(13-28-19)24-20(27)22-16(12-26)14-7-9-25(10-8-14)17-6-4-3-5-15(17)11-21/h1,3-6,13-14,16,26H,7-10,12H2,(H2,22,24,27)/t16-/m1/s1
InChIKeyPLQPIPIHGIWLOW-MRXNPFEDSA-N
MW395.49 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101697) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101697
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@H](CO)C2CCN(c3ccccc3C#N)CC2)cs1
InChIInChI=1S/C20H21N5O2S/c1-2-19-23-18(13-28-19)24-20(27)22-16(12-26)14-7-9-25(10-8-14)17-6-4-3-5-15(17)11-21/h1,3-6,13-14,16,26H,7-10,12H2,(H2,22,24,27)/t16-/m1/s1
InChIKeyPLQPIPIHGIWLOW-MRXNPFEDSA-N
XLogP2.40
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxypropyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 25052548
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-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223151
1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223284
1-[1-[4-(3,3-Difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219580
4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 25052531
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-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(3-oxomorpholin-4-yl)phenyl]ethyl]urea
CID 167101299
(2R)-4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
CID 167101333
4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
CID 167101336
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 167101599

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101697) is 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@H](CO)C2CCN(c3ccccc3C#N)CC2)cs1.
What is the InChIKey of 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is PLQPIPIHGIWLOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-19-23-18(13-28-19)24-20(27)22-16(12-26)14-7-9-25(10-8-14)17-6-4-3-5-15(17)11-21/h1,3-6,13-14,16,26H,7-10,12H2,(H2,22,24,27)/t16-/m1/s1.
What are the key properties of 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 395.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(2-cyanophenyl)piperidin-4-yl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).