7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid

C20H29N3O2S — CID 134260962

IUPAC7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(SNC2=NC3CCCCC3N2)c1
InChIInChI=1S/C20H29N3O2S/c24-19(25)13-4-2-1-3-8-15-9-7-10-16(14-15)26-23-20-21-17-11-5-6-12-18(17)22-20/h7,9-10,14,17-18H,1-6,8,11-13H2,(H,24,25)(H2,21,22,23)
InChIKeyXMQHTYXTZZXDPL-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.13
Rot. Bonds9

About 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid

7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid (PubChem CID 134260962) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid
PubChem CID134260962
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(SNC2=NC3CCCCC3N2)c1
InChIInChI=1S/C20H29N3O2S/c24-19(25)13-4-2-1-3-8-15-9-7-10-16(14-15)26-23-20-21-17-11-5-6-12-18(17)22-20/h7,9-10,14,17-18H,1-6,8,11-13H2,(H,24,25)(H2,21,22,23)
InChIKeyXMQHTYXTZZXDPL-UHFFFAOYSA-N
XLogP4.13
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid
CID 134247405
7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid
CID 155000525
7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid
CID 155000524
7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
CID 134260981
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
10-naphthalen-2-yldecanoic acid
CID 21478009
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid?
The IUPAC name of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid (CID 134260962) is 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid.
What is the SMILES notation for 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid?
The canonical SMILES for 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid is O=C(O)CCCCCCc1cccc(SNC2=NC3CCCCC3N2)c1.
What is the InChIKey of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid?
The InChIKey is XMQHTYXTZZXDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c24-19(25)13-4-2-1-3-8-15-9-7-10-16(14-15)26-23-20-21-17-11-5-6-12-18(17)22-20/h7,9-10,14,17-18H,1-6,8,11-13H2,(H,24,25)(H2,21,22,23).
What are the key properties of 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid?
7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid has a molecular weight of 375.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid is sourced from PubChem (CID 134260962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).