(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide

C16H21N7O2S — CID 166236076

IUPAC(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2nnc(C3CC3)s2)CCN1C(=O)c1cnn(C)c1
InChIInChI=1S/C16H21N7O2S/c1-10-8-22(5-6-23(10)14(24)12-7-17-21(2)9-12)16(25)18-15-20-19-13(26-15)11-3-4-11/h7,9-11H,3-6,8H2,1-2H3,(H,18,20,25)/t10-/m0/s1
InChIKeyUQHAXIINOFQJNT-JTQLQIEISA-N
MW375.46 g/mol
LogP1.53
Rot. Bonds3

About (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide

(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide (PubChem CID 166236076) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide
PubChem CID166236076
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2nnc(C3CC3)s2)CCN1C(=O)c1cnn(C)c1
InChIInChI=1S/C16H21N7O2S/c1-10-8-22(5-6-23(10)14(24)12-7-17-21(2)9-12)16(25)18-15-20-19-13(26-15)11-3-4-11/h7,9-11H,3-6,8H2,1-2H3,(H,18,20,25)/t10-/m0/s1
InChIKeyUQHAXIINOFQJNT-JTQLQIEISA-N
XLogP1.53
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide (CID 166236076) is (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide is C[C@H]1CN(C(=O)Nc2nnc(C3CC3)s2)CCN1C(=O)c1cnn(C)c1.
What is the InChIKey of (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide?
The InChIKey is UQHAXIINOFQJNT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-10-8-22(5-6-23(10)14(24)12-7-17-21(2)9-12)16(25)18-15-20-19-13(26-15)11-3-4-11/h7,9-11H,3-6,8H2,1-2H3,(H,18,20,25)/t10-/m0/s1.
What are the key properties of (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide?
(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 166236076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).