3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide

C27H38N4O3S — CID 124805070

IUPAC3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
SMILESCCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C27H38N4O3S/c1-2-12-31-25-9-8-19(35(33,34)30-13-3-4-14-30)17-24(25)28-26(31)10-11-27(32)29-23-16-18-15-22(23)21-7-5-6-20(18)21/h8-9,17-18,20-23H,2-7,10-16H2,1H3,(H,29,32)/t18-,20+,21+,22+,23-/m1/s1
InChIKeyHSLBEOPJJCWBIC-FBKNVZDASA-N
MW498.69 g/mol
LogP4.10
Rot. Bonds8

About 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide

3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide (PubChem CID 124805070) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide.

Molecular Properties

Compound Name3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
PubChem CID124805070
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
SMILESCCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C27H38N4O3S/c1-2-12-31-25-9-8-19(35(33,34)30-13-3-4-14-30)17-24(25)28-26(31)10-11-27(32)29-23-16-18-15-22(23)21-7-5-6-20(18)21/h8-9,17-18,20-23H,2-7,10-16H2,1H3,(H,29,32)/t18-,20+,21+,22+,23-/m1/s1
InChIKeyHSLBEOPJJCWBIC-FBKNVZDASA-N
XLogP4.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
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N-naphthalen-2-yl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
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N'-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]pyridine-2-carbohydrazide
CID 26533642
N-[2-(4-fluorophenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24635673
N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
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CID 25330750
N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24615552
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24655585
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 37067199
N-methyl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(pyridin-4-ylmethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
The IUPAC name of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide (CID 124805070) is 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide.
What is the SMILES notation for 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
The canonical SMILES for 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide is CCCn1c(CCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
The InChIKey is HSLBEOPJJCWBIC-FBKNVZDASA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-2-12-31-25-9-8-19(35(33,34)30-13-3-4-14-30)17-24(25)28-26(31)10-11-27(32)29-23-16-18-15-22(23)21-7-5-6-20(18)21/h8-9,17-18,20-23H,2-7,10-16H2,1H3,(H,29,32)/t18-,20+,21+,22+,23-/m1/s1.
What are the key properties of 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide?
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide has a molecular weight of 498.69 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide is sourced from PubChem (CID 124805070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).