4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide

C27H39N5OS — CID 58300385

IUPAC4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide
SMILESCCCN(CCC)CCCCCSc1ccc(C(=O)N(CC2=NC=CC2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C27H39N5OS/c1-3-17-31(18-4-2)19-6-5-7-20-34-25-12-10-23(11-13-25)27(33)32(21-24-9-8-14-28-24)22-26-29-15-16-30-26/h8,10-16H,3-7,9,17-22H2,1-2H3,(H,29,30)
InChIKeyNDFBRQUNTMKCIW-UHFFFAOYSA-N
MW481.71 g/mol
LogP5.79
Rot. Bonds16

About 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide

4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide (PubChem CID 58300385) has the molecular formula C27H39N5OS and a molecular weight of 481.71 g/mol. Its IUPAC name is 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide
PubChem CID58300385
Molecular FormulaC27H39N5OS
Molecular Weight481.71 g/mol
Exact Mass481.29
IUPAC Name4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide
SMILESCCCN(CCC)CCCCCSc1ccc(C(=O)N(CC2=NC=CC2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C27H39N5OS/c1-3-17-31(18-4-2)19-6-5-7-20-34-25-12-10-23(11-13-25)27(33)32(21-24-9-8-14-28-24)22-26-29-15-16-30-26/h8,10-16H,3-7,9,17-22H2,1-2H3,(H,29,30)
InChIKeyNDFBRQUNTMKCIW-UHFFFAOYSA-N
XLogP5.79
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.79
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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Related Compounds

1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
CID 59649548
3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 58345796
N-[[4-[4-(dipropylamino)butylcarbamoyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 67162986
4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67500991
4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502926
4-[2-[4-[benzyl(propyl)amino]cyclohexyl]ethyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300393
N-[[4-[[4-(dipropylamino)butylamino]methyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-5-carboxamide
CID 67163976
3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
CID 67163502
4-[[[4-[1-[cyclohexyl(propyl)amino]ethenyl]cyclohexyl]-propylamino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 143191033
4-[4-[di(propan-2-yl)amino]butylsulfamoyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67163752
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
CID 67163372
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
CID 56740870

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide (CID 58300385) is 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide is CCCN(CCC)CCCCCSc1ccc(C(=O)N(CC2=NC=CC2)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide?
The InChIKey is NDFBRQUNTMKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5OS/c1-3-17-31(18-4-2)19-6-5-7-20-34-25-12-10-23(11-13-25)27(33)32(21-24-9-8-14-28-24)22-26-29-15-16-30-26/h8,10-16H,3-7,9,17-22H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide?
4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide has a molecular weight of 481.71 g/mol, XLogP of 5.79, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide is sourced from PubChem (CID 58300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).