1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C18H33N5O4S2 — CID 140884715

IUPAC1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCCN1C(=O)N(C2NNC(C)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C18H33N5O4S2/c1-12-19-20-16(28-12)23-15-11-13(29(25,26)21-18(2)7-8-18)5-6-14(15)22(17(23)24)9-4-10-27-3/h12-16,19-21H,4-11H2,1-3H3
InChIKeyGHANRYWIPSAPII-UHFFFAOYSA-N
MW447.63 g/mol
LogP0.99
Rot. Bonds8

About 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884715) has the molecular formula C18H33N5O4S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884715
Molecular FormulaC18H33N5O4S2
Molecular Weight447.63 g/mol
Exact Mass447.20
IUPAC Name1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCOCCCN1C(=O)N(C2NNC(C)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
InChIInChI=1S/C18H33N5O4S2/c1-12-19-20-16(28-12)23-15-11-13(29(25,26)21-18(2)7-8-18)5-6-14(15)22(17(23)24)9-4-10-27-3/h12-16,19-21H,4-11H2,1-3H3
InChIKeyGHANRYWIPSAPII-UHFFFAOYSA-N
XLogP0.99
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884715) is 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is COCCCN1C(=O)N(C2NNC(C)S2)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.
What is the InChIKey of 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is GHANRYWIPSAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O4S2/c1-12-19-20-16(28-12)23-15-11-13(29(25,26)21-18(2)7-8-18)5-6-14(15)22(17(23)24)9-4-10-27-3/h12-16,19-21H,4-11H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 447.63 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).