3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide

C27H29ClN4O3S — CID 25263125

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18+/m1/s1
InChIKeyHLHNFPFYQRRGPP-MSOLQXFVSA-N
MW525.07 g/mol
LogP5.84
Rot. Bonds7

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 25263125) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID25263125
Molecular FormulaC27H29ClN4O3S
Molecular Weight525.07 g/mol
Exact Mass524.16
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18+/m1/s1
InChIKeyHLHNFPFYQRRGPP-MSOLQXFVSA-N
XLogP5.84
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide (CID 25263125) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is HLHNFPFYQRRGPP-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18+/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(4S)-1-methylazepan-4-yl]oxybenzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25263125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).