2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide

C14H12ClN3OS — CID 168580254

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NCc1cnc(Cl)s1
InChIInChI=1S/C14H12ClN3OS/c1-2-7-16-13(19)11-5-3-4-6-12(11)17-8-10-9-18-14(15)20-10/h1,3-6,9,17H,7-8H2,(H,16,19)
InChIKeyYWELYAIXIIZJIO-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.77
Rot. Bonds5

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide (PubChem CID 168580254) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
PubChem CID168580254
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1NCc1cnc(Cl)s1
InChIInChI=1S/C14H12ClN3OS/c1-2-7-16-13(19)11-5-3-4-6-12(11)17-8-10-9-18-14(15)20-10/h1,3-6,9,17H,7-8H2,(H,16,19)
InChIKeyYWELYAIXIIZJIO-UHFFFAOYSA-N
XLogP2.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
CID 168583738
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate
CID 168581999
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide (CID 168580254) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1NCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide?
The InChIKey is YWELYAIXIIZJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-2-7-16-13(19)11-5-3-4-6-12(11)17-8-10-9-18-14(15)20-10/h1,3-6,9,17H,7-8H2,(H,16,19).
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide has a molecular weight of 305.79 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 168580254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).