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

C18H17N5OS — CID 171401054

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea
SMILES[C-]#[N+][C@H]1CCCN1c1ccc(CNC(=O)Nc2csc(C#C)n2)cc1
InChIInChI=1S/C18H17N5OS/c1-3-17-21-15(12-25-17)22-18(24)20-11-13-6-8-14(9-7-13)23-10-4-5-16(23)19-2/h1,6-9,12,16H,4-5,10-11H2,(H2,20,22,24)/t16-/m1/s1
InChIKeyWWSQXFUIQPGHEL-MRXNPFEDSA-N
MW351.44 g/mol
LogP3.29
Rot. Bonds4

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea (PubChem CID 171401054) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea
PubChem CID171401054
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea
SMILES[C-]#[N+][C@H]1CCCN1c1ccc(CNC(=O)Nc2csc(C#C)n2)cc1
InChIInChI=1S/C18H17N5OS/c1-3-17-21-15(12-25-17)22-18(24)20-11-13-6-8-14(9-7-13)23-10-4-5-16(23)19-2/h1,6-9,12,16H,4-5,10-11H2,(H2,20,22,24)/t16-/m1/s1
InChIKeyWWSQXFUIQPGHEL-MRXNPFEDSA-N
XLogP3.29
TPSA61.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 167101332
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
1-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369
1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101747
1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510779
1-[4-[(propan-2-ylamino)methyl]phenyl]pyrrolidine-2-carboxamide
CID 43281472
1-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]piperidine-3-carboxamide
CID 47062453
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-morpholin-4-ylphenyl)ethyl]urea
CID 175604064
1-[(4-chlorophenyl)methyl]-3-[(1-phenylpyrrolidin-2-yl)methyl]urea
CID 72719298
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
CID 171401026

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea (CID 171401054) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea is [C-]#[N+][C@H]1CCCN1c1ccc(CNC(=O)Nc2csc(C#C)n2)cc1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea?
The InChIKey is WWSQXFUIQPGHEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-3-17-21-15(12-25-17)22-18(24)20-11-13-6-8-14(9-7-13)23-10-4-5-16(23)19-2/h1,6-9,12,16H,4-5,10-11H2,(H2,20,22,24)/t16-/m1/s1.
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea has a molecular weight of 351.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea is sourced from PubChem (CID 171401054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).