N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H46N4O3S2 — CID 87438551

IUPACN-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)N[C@H](CC2CCSCC2)C2CCNCC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H46N4O3S2/c41-33(32-25-29-10-4-5-11-31(29)45-32)39-36(17-6-7-18-36)34(42)40(21-14-26-8-2-1-3-9-26)35(43)38-30(28-12-19-37-20-13-28)24-27-15-22-44-23-16-27/h1-5,8-11,25,27-28,30,37H,6-7,12-24H2,(H,38,43)(H,39,41)/t30-/m1/s1
InChIKeyBHYGRZSCFDMCCU-SSEXGKCCSA-N
MW646.92 g/mol
LogP6.63
Rot. Bonds10

About N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 87438551) has the molecular formula C36H46N4O3S2 and a molecular weight of 646.92 g/mol. Its IUPAC name is N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID87438551
Molecular FormulaC36H46N4O3S2
Molecular Weight646.92 g/mol
Exact Mass646.30
IUPAC NameN-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)N[C@H](CC2CCSCC2)C2CCNCC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H46N4O3S2/c41-33(32-25-29-10-4-5-11-31(29)45-32)39-36(17-6-7-18-36)34(42)40(21-14-26-8-2-1-3-9-26)35(43)38-30(28-12-19-37-20-13-28)24-27-15-22-44-23-16-27/h1-5,8-11,25,27-28,30,37H,6-7,12-24H2,(H,38,43)(H,39,41)/t30-/m1/s1
InChIKeyBHYGRZSCFDMCCU-SSEXGKCCSA-N
XLogP6.63
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 87438551) is N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N(CCc2ccccc2)C(=O)N[C@H](CC2CCSCC2)C2CCNCC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BHYGRZSCFDMCCU-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H46N4O3S2/c41-33(32-25-29-10-4-5-11-31(29)45-32)39-36(17-6-7-18-36)34(42)40(21-14-26-8-2-1-3-9-26)35(43)38-30(28-12-19-37-20-13-28)24-27-15-22-44-23-16-27/h1-5,8-11,25,27-28,30,37H,6-7,12-24H2,(H,38,43)(H,39,41)/t30-/m1/s1.
What are the key properties of N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 646.92 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87438551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).