1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide

C18H19N5O2S — CID 167101332

IUPAC1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(N3CCCC3C(N)=O)cc2)cs1
InChIInChI=1S/C18H19N5O2S/c1-2-16-21-15(11-26-16)22-18(25)20-10-12-5-7-13(8-6-12)23-9-3-4-14(23)17(19)24/h1,5-8,11,14H,3-4,9-10H2,(H2,19,24)(H2,20,22,25)
InChIKeyNUWUGAKDIFTLQE-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide

1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 167101332) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID167101332
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(N3CCCC3C(N)=O)cc2)cs1
InChIInChI=1S/C18H19N5O2S/c1-2-16-21-15(11-26-16)22-18(25)20-10-12-5-7-13(8-6-12)23-9-3-4-14(23)17(19)24/h1,5-8,11,14H,3-4,9-10H2,(H2,19,24)(H2,20,22,25)
InChIKeyNUWUGAKDIFTLQE-UHFFFAOYSA-N
XLogP1.90
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea
CID 171401054
1-[4-[(propan-2-ylamino)methyl]phenyl]pyrrolidine-2-carboxamide
CID 43281472
1-[4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 54984589
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
(2R)-1-[4-[2-(4-benzylphenyl)ethynyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118096611
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
1-[4-(2-phenylethynyl)phenyl]pyrrolidine-2-carboxamide
CID 142766812
1-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634
1-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]piperidine-3-carboxamide
CID 47062453
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 167101332) is 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide is C#Cc1nc(NC(=O)NCc2ccc(N3CCCC3C(N)=O)cc2)cs1.
What is the InChIKey of 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is NUWUGAKDIFTLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-16-21-15(11-26-16)22-18(25)20-10-12-5-7-13(8-6-12)23-9-3-4-14(23)17(19)24/h1,5-8,11,14H,3-4,9-10H2,(H2,19,24)(H2,20,22,25).
What are the key properties of 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide?
1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167101332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).