N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

C28H38ClFN4O4S — CID 90934842

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

N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 90934842) has the molecular formula C28H38ClFN4O4S and a molecular weight of 581.15 g/mol. Its IUPAC name is N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 90934842
• Molecular Formula: C28H38ClFN4O4S
• Molecular Weight: 581.15 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• SMILES: CC(C)(C)CN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
• InChI: InChI=1S/C28H38ClFN4O4S/c1-27(2,3)16-33(17-28(4,5)6)21(14-31-26(37)22-9-10-23(29)39-22)25(36)32-20-8-7-18(13-19(20)30)34-11-12-38-15-24(34)35/h7-10,13,21H,11-12,14-17H2,1-6H3,(H,31,37)(H,32,36)/t21-/m0/s1
• InChIKey: PIRUMMHSNXJBOV-NRFANRHFSA-N
• XLogP: 5.04
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (CID 90934842) is N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)CN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F.

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

The InChIKey is PIRUMMHSNXJBOV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38ClFN4O4S/c1-27(2,3)16-33(17-28(4,5)6)21(14-31-26(37)22-9-10-23(29)39-22)25(36)32-20-8-7-18(13-19(20)30)34-11-12-38-15-24(34)35/h7-10,13,21H,11-12,14-17H2,1-6H3,(H,31,37)(H,32,36)/t21-/m0/s1.

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

N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 581.15 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[bis(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 90934842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).