3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide

C17H23N3OS2 — CID 75385359

IUPAC3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide
SMILESCC(C)(C)c1ncc(CNc2ccccc2SCCC(N)=O)s1
InChIInChI=1S/C17H23N3OS2/c1-17(2,3)16-20-11-12(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)
InChIKeyMVDQSJBXOIJVMZ-UHFFFAOYSA-N
MW349.53 g/mol
LogP4.02
Rot. Bonds7

About 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide

3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide (PubChem CID 75385359) 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-5-yl)methylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide
PubChem CID75385359
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide
SMILESCC(C)(C)c1ncc(CNc2ccccc2SCCC(N)=O)s1
InChIInChI=1S/C17H23N3OS2/c1-17(2,3)16-20-11-12(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)
InChIKeyMVDQSJBXOIJVMZ-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide (CID 75385359) is 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide is CC(C)(C)c1ncc(CNc2ccccc2SCCC(N)=O)s1.
What is the InChIKey of 3-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpropanamide?
The InChIKey is MVDQSJBXOIJVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-17(2,3)16-20-11-12(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-5-yl)methylamino]phenyl]sulfanylpropanamide?
3-[2-[(2-tert-butyl-1,3-thiazol-5-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-5-yl)methylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 75385359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).