N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide

C19H27N7O3 — CID 57463451

IUPACN-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide
SMILESCOCCCn1c(=O)n(C(=O)N[C@H](c2nnn(C)n2)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H27N7O3/c1-19(2,3)15(16-21-23-24(4)22-16)20-17(27)26-14-10-7-6-9-13(14)25(18(26)28)11-8-12-29-5/h6-7,9-10,15H,8,11-12H2,1-5H3,(H,20,27)/t15-/m1/s1
InChIKeyLTGBXKCHYWHRHI-OAHLLOKOSA-N
MW401.47 g/mol
LogP1.71
Rot. Bonds6

About N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide

N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 57463451) has the molecular formula C19H27N7O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID57463451
Molecular FormulaC19H27N7O3
Molecular Weight401.47 g/mol
Exact Mass401.22
IUPAC NameN-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide
SMILESCOCCCn1c(=O)n(C(=O)N[C@H](c2nnn(C)n2)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H27N7O3/c1-19(2,3)15(16-21-23-24(4)22-16)20-17(27)26-14-10-7-6-9-13(14)25(18(26)28)11-8-12-29-5/h6-7,9-10,15H,8,11-12H2,1-5H3,(H,20,27)/t15-/m1/s1
InChIKeyLTGBXKCHYWHRHI-OAHLLOKOSA-N
XLogP1.71
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide (CID 57463451) is N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide is COCCCn1c(=O)n(C(=O)N[C@H](c2nnn(C)n2)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is LTGBXKCHYWHRHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N7O3/c1-19(2,3)15(16-21-23-24(4)22-16)20-17(27)26-14-10-7-6-9-13(14)25(18(26)28)11-8-12-29-5/h6-7,9-10,15H,8,11-12H2,1-5H3,(H,20,27)/t15-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide?
N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 57463451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).