N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

C30H25N3O3S2 — CID 19712234

About N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19712234) has the molecular formula C30H25N3O3S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 19712234
• Molecular Formula: C30H25N3O3S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)n2)c1
• InChI: InChI=1S/C30H25N3O3S2/c1-19(28(34)33-30-32-27(18-37-30)22-8-5-9-25(17-22)36-2)38-26-14-12-24(13-15-26)31-29(35)23-11-10-20-6-3-4-7-21(20)16-23/h3-19H,1-2H3,(H,31,35)(H,32,33,34)
• InChIKey: YUGMRPGBUQXLKT-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19712234) is N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)n2)c1.

What is the InChIKey of N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is YUGMRPGBUQXLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S2/c1-19(28(34)33-30-32-27(18-37-30)22-8-5-9-25(17-22)36-2)38-26-14-12-24(13-15-26)31-29(35)23-11-10-20-6-3-4-7-21(20)16-23/h3-19H,1-2H3,(H,31,35)(H,32,33,34).

What are the key properties of N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19712234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).