N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide

C22H31N3O2S — CID 71658073

IUPACN-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C22H31N3O2S/c1-18-10-11-21(28-18)22(26)23-12-5-6-13-24-14-7-15-25(17-16-24)19-8-3-4-9-20(19)27-2/h3-4,8-11H,5-7,12-17H2,1-2H3,(H,23,26)
InChIKeyPCUAVOCFDVWQAA-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.79
Rot. Bonds8

About N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide

N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide (PubChem CID 71658073) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide
PubChem CID71658073
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C22H31N3O2S/c1-18-10-11-21(28-18)22(26)23-12-5-6-13-24-14-7-15-25(17-16-24)19-8-3-4-9-20(19)27-2/h3-4,8-11H,5-7,12-17H2,1-2H3,(H,23,26)
InChIKeyPCUAVOCFDVWQAA-UHFFFAOYSA-N
XLogP3.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide (CID 71658073) is N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide is COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(C)s2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide?
The InChIKey is PCUAVOCFDVWQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-18-10-11-21(28-18)22(26)23-12-5-6-13-24-14-7-15-25(17-16-24)19-8-3-4-9-20(19)27-2/h3-4,8-11H,5-7,12-17H2,1-2H3,(H,23,26).
What are the key properties of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide?
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 71658073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).