N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

C17H25N5O3S2 — CID 138999797

IUPACN,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
SMILESCC(C)n1cnnc1C1CCN(C(=O)c2sccc2S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C17H25N5O3S2/c1-12(2)22-11-18-19-16(22)13-5-8-21(9-6-13)17(23)15-14(7-10-26-15)27(24,25)20(3)4/h7,10-13H,5-6,8-9H2,1-4H3
InChIKeyYYLDBLFFESMVGC-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.19
Rot. Bonds5

About N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide

N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide (PubChem CID 138999797) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
PubChem CID138999797
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC NameN,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide
SMILESCC(C)n1cnnc1C1CCN(C(=O)c2sccc2S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C17H25N5O3S2/c1-12(2)22-11-18-19-16(22)13-5-8-21(9-6-13)17(23)15-14(7-10-26-15)27(24,25)20(3)4/h7,10-13H,5-6,8-9H2,1-4H3
InChIKeyYYLDBLFFESMVGC-UHFFFAOYSA-N
XLogP2.19
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide?
The IUPAC name of N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide (CID 138999797) is N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide is CC(C)n1cnnc1C1CCN(C(=O)c2sccc2S(=O)(=O)N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide?
The InChIKey is YYLDBLFFESMVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-12(2)22-11-18-19-16(22)13-5-8-21(9-6-13)17(23)15-14(7-10-26-15)27(24,25)20(3)4/h7,10-13H,5-6,8-9H2,1-4H3.
What are the key properties of N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide?
N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophene-3-sulfonamide is sourced from PubChem (CID 138999797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).