N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C18H25N3OS2 — CID 119570008

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C18H25N3OS2/c1-4-18(5-2,12-19)21-17(22)14-6-8-16(9-7-14)24-11-15-10-23-13(3)20-15/h6-10H,4-5,11-12,19H2,1-3H3,(H,21,22)
InChIKeyGIEGASQUGNEXSZ-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.99
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 119570008) has the molecular formula C18H25N3OS2 and a molecular weight of 363.55 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID119570008
Molecular FormulaC18H25N3OS2
Molecular Weight363.55 g/mol
Exact Mass363.14
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc(SCc2csc(C)n2)cc1
InChIInChI=1S/C18H25N3OS2/c1-4-18(5-2,12-19)21-17(22)14-6-8-16(9-7-14)24-11-15-10-23-13(3)20-15/h6-10H,4-5,11-12,19H2,1-3H3,(H,21,22)
InChIKeyGIEGASQUGNEXSZ-UHFFFAOYSA-N
XLogP3.99
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198957
N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-(1-amino-4-methylpentan-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119586766
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
N-[3-(aminomethyl)pentan-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide;dihydrochloride
CID 119570933
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
[2-(methylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 18149571
methyl (2S)-2-(2,5-difluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 95274624

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 119570008) is N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is CCC(CC)(CN)NC(=O)c1ccc(SCc2csc(C)n2)cc1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is GIEGASQUGNEXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS2/c1-4-18(5-2,12-19)21-17(22)14-6-8-16(9-7-14)24-11-15-10-23-13(3)20-15/h6-10H,4-5,11-12,19H2,1-3H3,(H,21,22).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 363.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 119570008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).