N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C22H30N4O2S2 — CID 42773353

About N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42773353) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42773353
• Molecular Formula: C22H30N4O2S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: CCN(CC)CCCC(C)NC(=O)c1csc(CSc2nc3cc(C)ccc3o2)n1
• InChI: InChI=1S/C22H30N4O2S2/c1-5-26(6-2)11-7-8-16(4)23-21(27)18-13-29-20(24-18)14-30-22-25-17-12-15(3)9-10-19(17)28-22/h9-10,12-13,16H,5-8,11,14H2,1-4H3,(H,23,27)
• InChIKey: FUDHSWVPBIVZJW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 42773353) is N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is CCN(CC)CCCC(C)NC(=O)c1csc(CSc2nc3cc(C)ccc3o2)n1.

What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FUDHSWVPBIVZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-5-26(6-2)11-7-8-16(4)23-21(27)18-13-29-20(24-18)14-30-22-25-17-12-15(3)9-10-19(17)28-22/h9-10,12-13,16H,5-8,11,14H2,1-4H3,(H,23,27).

What are the key properties of N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(diethylamino)pentan-2-yl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42773353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).