N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide

C16H20ClN3OS — CID 119736978

IUPACN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1nc(C)c(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C16H20ClN3OS/c1-11-14(10-12-5-3-6-13(17)9-12)22-16(19-11)20-15(21)7-4-8-18-2/h3,5-6,9,18H,4,7-8,10H2,1-2H3,(H,19,20,21)
InChIKeyQNQYTUBPVUTUJK-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.63
Rot. Bonds7

About N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide

N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide (PubChem CID 119736978) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide
PubChem CID119736978
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1nc(C)c(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C16H20ClN3OS/c1-11-14(10-12-5-3-6-13(17)9-12)22-16(19-11)20-15(21)7-4-8-18-2/h3,5-6,9,18H,4,7-8,10H2,1-2H3,(H,19,20,21)
InChIKeyQNQYTUBPVUTUJK-UHFFFAOYSA-N
XLogP3.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119736981
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 43836394
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 177147543
4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120926095
5-chloro-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43836952
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 120589491
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
(2S,5R)-5-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120788675
1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea
CID 167959119
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836898
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-3-(5-methylfuran-2-yl)propanamide
CID 43837040

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide (CID 119736978) is N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1nc(C)c(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide?
The InChIKey is QNQYTUBPVUTUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-11-14(10-12-5-3-6-13(17)9-12)22-16(19-11)20-15(21)7-4-8-18-2/h3,5-6,9,18H,4,7-8,10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide?
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide has a molecular weight of 337.88 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide is sourced from PubChem (CID 119736978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).