N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

C27H35ClF2N4O5S — CID 91160168

About N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91160168) has the molecular formula C27H35ClF2N4O5S and a molecular weight of 601.12 g/mol. Its IUPAC name is N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 91160168
• Molecular Formula: C27H35ClF2N4O5S
• Molecular Weight: 601.12 g/mol
• Exact Mass: 600.20
• IUPAC Name: N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• SMILES: CC(C)CN(CC(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F
• InChI: InChI=1S/C27H35ClF2N4O5S/c1-16(2)13-33(14-17(3)4)20(12-31-26(37)22-7-8-23(28)40-22)25(36)32-19-6-5-18(11-21(19)39-27(29)30)34-9-10-38-15-24(34)35/h5-8,11,16-17,20,27H,9-10,12-15H2,1-4H3,(H,31,37)(H,32,36)/t20-/m0/s1
• InChIKey: YWILKZSJMLSMEL-FQEVSTJZSA-N
• XLogP: 4.72
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.12
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (CID 91160168) is N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is CC(C)CN(CC(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F.

What is the InChIKey of N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is YWILKZSJMLSMEL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35ClF2N4O5S/c1-16(2)13-33(14-17(3)4)20(12-31-26(37)22-7-8-23(28)40-22)25(36)32-19-6-5-18(11-21(19)39-27(29)30)34-9-10-38-15-24(34)35/h5-8,11,16-17,20,27H,9-10,12-15H2,1-4H3,(H,31,37)(H,32,36)/t20-/m0/s1.

What are the key properties of N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 601.12 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[bis(2-methylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91160168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).