[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C17H25N7O3S — CID 75447622

IUPAC[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(CN2CCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)n[nH]1
InChIInChI=1S/C17H25N7O3S/c1-13-19-16(21-20-13)12-22-6-8-24(9-7-22)28(26,27)14-10-15(18-11-14)17(25)23-4-2-3-5-23/h10-11,18H,2-9,12H2,1H3,(H,19,20,21)
InChIKeyNZDGDFQGCVIPHW-UHFFFAOYSA-N
MW407.50 g/mol
LogP0.18
Rot. Bonds5

About [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 75447622) has the molecular formula C17H25N7O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID75447622
Molecular FormulaC17H25N7O3S
Molecular Weight407.50 g/mol
Exact Mass407.17
IUPAC Name[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(CN2CCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)n[nH]1
InChIInChI=1S/C17H25N7O3S/c1-13-19-16(21-20-13)12-22-6-8-24(9-7-22)28(26,27)14-10-15(18-11-14)17(25)23-4-2-3-5-23/h10-11,18H,2-9,12H2,1H3,(H,19,20,21)
InChIKeyNZDGDFQGCVIPHW-UHFFFAOYSA-N
XLogP0.18
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006724
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
[4-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134043588
[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
CID 130636516
ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 22552057
[4-(4-phenylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006754
[2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133452313
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137344025
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
4-(4-acetylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 29034568

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 75447622) is [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cc1nc(CN2CCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)n[nH]1.
What is the InChIKey of [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NZDGDFQGCVIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3S/c1-13-19-16(21-20-13)12-22-6-8-24(9-7-22)28(26,27)14-10-15(18-11-14)17(25)23-4-2-3-5-23/h10-11,18H,2-9,12H2,1H3,(H,19,20,21).
What are the key properties of [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.50 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 75447622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).