N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide

C14H17N3OS — CID 107022178

IUPACN-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H17N3OS/c1-11-3-4-12(19)9-13(11)14(18)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,19H,2,5,7H2,1H3,(H,16,18)
InChIKeyKDVRKEVUBVBSMW-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.30
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide

N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107022178) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107022178
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H17N3OS/c1-11-3-4-12(19)9-13(11)14(18)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,19H,2,5,7H2,1H3,(H,16,18)
InChIKeyKDVRKEVUBVBSMW-UHFFFAOYSA-N
XLogP2.30
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
5-(tert-butylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 51155817
N-(3-imidazol-1-ylpropyl)-2-methylfuran-3-carboxamide
CID 3766728
N-(3-imidazol-1-ylpropyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 3505589
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
N-(3-imidazol-1-ylpropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998273
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide (CID 107022178) is N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is KDVRKEVUBVBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-11-3-4-12(19)9-13(11)14(18)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,19H,2,5,7H2,1H3,(H,16,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide?
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 275.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107022178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).