6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C38H48F3N5O6S — CID 46236511

IUPAC6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H47N5O4S.C2HF3O2/c1-27-11-12-29-26-32(46-31(29)24-27)33(42)38-36(13-5-6-14-36)34(43)37-30(25-28-8-3-2-4-9-28)10-7-15-39-16-18-40(19-17-39)35(44)41-20-22-45-23-21-41;3-2(4,5)1(6)7/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,37,43)(H,38,42);(H,6,7)/t30-;/m0./s1
InChIKeyXHPMZUDSSHGFPH-CZCBIWLKSA-N
MW759.89 g/mol
LogP5.46
Rot. Bonds10

About 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46236511) has the molecular formula C38H48F3N5O6S and a molecular weight of 759.89 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46236511
Molecular FormulaC38H48F3N5O6S
Molecular Weight759.89 g/mol
Exact Mass759.33
IUPAC Name6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H47N5O4S.C2HF3O2/c1-27-11-12-29-26-32(46-31(29)24-27)33(42)38-36(13-5-6-14-36)34(43)37-30(25-28-8-3-2-4-9-28)10-7-15-39-16-18-40(19-17-39)35(44)41-20-22-45-23-21-41;3-2(4,5)1(6)7/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,37,43)(H,38,42);(H,6,7)/t30-;/m0./s1
InChIKeyXHPMZUDSSHGFPH-CZCBIWLKSA-N
XLogP5.46
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.89
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46236511) is 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XHPMZUDSSHGFPH-CZCBIWLKSA-N. The full InChI is InChI=1S/C36H47N5O4S.C2HF3O2/c1-27-11-12-29-26-32(46-31(29)24-27)33(42)38-36(13-5-6-14-36)34(43)37-30(25-28-8-3-2-4-9-28)10-7-15-39-16-18-40(19-17-39)35(44)41-20-22-45-23-21-41;3-2(4,5)1(6)7/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,37,43)(H,38,42);(H,6,7)/t30-;/m0./s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 759.89 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46236511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).