4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide

C15H16BrN3O2S — CID 86825632

IUPAC4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide
SMILESCc1ncc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C15H16BrN3O2S/c1-10-18-8-13(22-10)9-19-14(20)6-7-17-15(21)11-2-4-12(16)5-3-11/h2-5,8H,6-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyIPXWZAYBXONDRX-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.65
Rot. Bonds6

About 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide

4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide (PubChem CID 86825632) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide
PubChem CID86825632
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide
SMILESCc1ncc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C15H16BrN3O2S/c1-10-18-8-13(22-10)9-19-14(20)6-7-17-15(21)11-2-4-12(16)5-3-11/h2-5,8H,6-7,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyIPXWZAYBXONDRX-UHFFFAOYSA-N
XLogP2.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 39855034
6-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 66462161
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855026
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 61280444
4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
2-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78916971
4-bromo-N-[3-[2-(methylamino)ethylamino]-3-oxopropyl]benzamide;hydrochloride
CID 119503431
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-(propylamino)pyridine-3-carboxamide
CID 62176173
3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907016
4-bromo-N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 51151058
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
CID 61381264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide (CID 86825632) is 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide is Cc1ncc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide?
The InChIKey is IPXWZAYBXONDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-10-18-8-13(22-10)9-19-14(20)6-7-17-15(21)11-2-4-12(16)5-3-11/h2-5,8H,6-7,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide has a molecular weight of 382.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 86825632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).