N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide

C25H33N3O2S — CID 135236109

IUPACN-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C25H33N3O2S/c1-18(2)10-11-26-24(29)23-9-8-20(31-23)17-27-12-14-28(15-13-27)25(30)22-16-21(22)19-6-4-3-5-7-19/h3-9,18,21-22H,10-17H2,1-2H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyZWSXYTBEYNQINC-FCHUYYIVSA-N
MW439.63 g/mol
LogP3.97
Rot. Bonds8

About N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide

N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 135236109) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID135236109
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C25H33N3O2S/c1-18(2)10-11-26-24(29)23-9-8-20(31-23)17-27-12-14-28(15-13-27)25(30)22-16-21(22)19-6-4-3-5-7-19/h3-9,18,21-22H,10-17H2,1-2H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyZWSXYTBEYNQINC-FCHUYYIVSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 135236109) is N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide is CC(C)CCNC(=O)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1.
What is the InChIKey of N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZWSXYTBEYNQINC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-18(2)10-11-26-24(29)23-9-8-20(31-23)17-27-12-14-28(15-13-27)25(30)22-16-21(22)19-6-4-3-5-7-19/h3-9,18,21-22H,10-17H2,1-2H3,(H,26,29)/t21-,22+/m0/s1.
What are the key properties of N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 135236109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).