3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide

C17H23N3OS2 — CID 75385363

IUPAC3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide
SMILESCC(C)(C)c1nc(CNc2ccccc2SCCC(N)=O)cs1
InChIInChI=1S/C17H23N3OS2/c1-17(2,3)16-20-12(11-23-16)10-19-13-6-4-5-7-14(13)22-9-8-15(18)21/h4-7,11,19H,8-10H2,1-3H3,(H2,18,21)
InChIKeyVCLVOAQKWLAUFC-UHFFFAOYSA-N
MW349.53 g/mol
LogP4.02
Rot. Bonds7

About 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide

3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide (PubChem CID 75385363) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide
PubChem CID75385363
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide
SMILESCC(C)(C)c1nc(CNc2ccccc2SCCC(N)=O)cs1
InChIInChI=1S/C17H23N3OS2/c1-17(2,3)16-20-12(11-23-16)10-19-13-6-4-5-7-14(13)22-9-8-15(18)21/h4-7,11,19H,8-10H2,1-3H3,(H2,18,21)
InChIKeyVCLVOAQKWLAUFC-UHFFFAOYSA-N
XLogP4.02
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylbenzamide
CID 115686050
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-fluoroaniline
CID 115686019
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(difluoromethoxy)aniline
CID 115686029
3-[2-[(4-fluorophenyl)methylamino]phenyl]sulfanylpropanamide
CID 75385361
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
N-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 115592184
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-(2-aminophenyl)-2-(2-tert-butyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119422829
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906152
3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzamide
CID 115591998
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64914510
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide (CID 75385363) is 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide is CC(C)(C)c1nc(CNc2ccccc2SCCC(N)=O)cs1.
What is the InChIKey of 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide?
The InChIKey is VCLVOAQKWLAUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-17(2,3)16-20-12(11-23-16)10-19-13-6-4-5-7-14(13)22-9-8-15(18)21/h4-7,11,19H,8-10H2,1-3H3,(H2,18,21).
What are the key properties of 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide?
3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide has a molecular weight of 349.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 75385363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).