N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H29N5O4S2 — CID 654526

IUPACN-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1)NC1CC1
InChIInChI=1S/C22H29N5O4S2/c28-20(23-17-7-8-17)15-32-22-25-24-21(27(22)14-18-4-3-13-31-18)16-5-9-19(10-6-16)33(29,30)26-11-1-2-12-26/h5-6,9-10,17-18H,1-4,7-8,11-15H2,(H,23,28)
InChIKeyFVTUTTFGFDOURF-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.28
Rot. Bonds9

About N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 654526) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID654526
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC NameN-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1)NC1CC1
InChIInChI=1S/C22H29N5O4S2/c28-20(23-17-7-8-17)15-32-22-25-24-21(27(22)14-18-4-3-13-31-18)16-5-9-19(10-6-16)33(29,30)26-11-1-2-12-26/h5-6,9-10,17-18H,1-4,7-8,11-15H2,(H,23,28)
InChIKeyFVTUTTFGFDOURF-UHFFFAOYSA-N
XLogP2.28
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644482
[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 644832
4-{4-[5-Ethylsulfanyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 649327
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379
N-cyclopentyl-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide
CID 655412
2-[[4-(Oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3180955
N-Allyl-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3226914
N-Butyl-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3226916
N-(3-Methyl-butyl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3226918
N-benzyl-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3506063
2-[5-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648210
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3992086

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 654526) is N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FVTUTTFGFDOURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S2/c28-20(23-17-7-8-17)15-32-22-25-24-21(27(22)14-18-4-3-13-31-18)16-5-9-19(10-6-16)33(29,30)26-11-1-2-12-26/h5-6,9-10,17-18H,1-4,7-8,11-15H2,(H,23,28).
What are the key properties of N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 654526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).