N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

C18H26N4O4S — CID 70708631

IUPACN-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCn1c(CCC(=O)NCCCO)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H26N4O4S/c1-21-16-6-5-14(27(25,26)22-10-2-3-11-22)13-15(16)20-17(21)7-8-18(24)19-9-4-12-23/h5-6,13,23H,2-4,7-12H2,1H3,(H,19,24)
InChIKeyDHJOSYIOXQRADJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.79
Rot. Bonds8

About N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (PubChem CID 70708631) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
PubChem CID70708631
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCn1c(CCC(=O)NCCCO)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H26N4O4S/c1-21-16-6-5-14(27(25,26)22-10-2-3-11-22)13-15(16)20-17(21)7-8-18(24)19-9-4-12-23/h5-6,13,23H,2-4,7-12H2,1H3,(H,19,24)
InChIKeyDHJOSYIOXQRADJ-UHFFFAOYSA-N
XLogP0.79
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 41277799
N-[2-(2-methoxyphenyl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 27756872
N-[(4-fluorophenyl)methyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 4881682
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
N-(5-chloro-2-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26894174
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42369093
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369220
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 55908101
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 43005992
3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 43008074
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 43005077

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (CID 70708631) is N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is Cn1c(CCC(=O)NCCCO)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The InChIKey is DHJOSYIOXQRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-21-16-6-5-14(27(25,26)22-10-2-3-11-22)13-15(16)20-17(21)7-8-18(24)19-9-4-12-23/h5-6,13,23H,2-4,7-12H2,1H3,(H,19,24).
What are the key properties of N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-(1-methyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 70708631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).