trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide

C22H24N4O3S — CID 135377406

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 135377406) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 135377406
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
• SMILES: C[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1ccc(C(=O)N2CCOCC2)s1
• InChI: InChI=1S/C22H24N4O3S/c1-13(18-6-7-19(30-18)22(28)26-8-10-29-11-9-26)23-21(27)15-12-14(15)20-24-16-4-2-3-5-17(16)25-20/h2-7,13-15H,8-12H2,1H3,(H,23,27)(H,24,25)/t13-,14+,15+/m1/s1
• InChIKey: ZRLRNYYTTBUKQE-ILXRZTDVSA-N
• XLogP: 3.08
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide (CID 135377406) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@H]1C[C@@H]1c1nc2ccccc2[nH]1)c1ccc(C(=O)N2CCOCC2)s1.

What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide?

The InChIKey is ZRLRNYYTTBUKQE-ILXRZTDVSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13(18-6-7-19(30-18)22(28)26-8-10-29-11-9-26)23-21(27)15-12-14(15)20-24-16-4-2-3-5-17(16)25-20/h2-7,13-15H,8-12H2,1H3,(H,23,27)(H,24,25)/t13-,14+,15+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(morpholine-4-carbonyl)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135377406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).