4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide

C14H20N6O3S2 — CID 72839629

IUPAC4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2
InChIInChI=1S/C14H20N6O3S2/c1-3-12-13(24-18-16-12)14(21)15-8-10-7-11-9-19(25(2,22)23)5-4-6-20(11)17-10/h7H,3-6,8-9H2,1-2H3,(H,15,21)
InChIKeyXFSSWKSCJJAMPR-UHFFFAOYSA-N
MW384.49 g/mol
LogP0.39
Rot. Bonds5

About 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide

4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide (PubChem CID 72839629) has the molecular formula C14H20N6O3S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide
PubChem CID72839629
Molecular FormulaC14H20N6O3S2
Molecular Weight384.49 g/mol
Exact Mass384.10
IUPAC Name4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2
InChIInChI=1S/C14H20N6O3S2/c1-3-12-13(24-18-16-12)14(21)15-8-10-7-11-9-19(25(2,22)23)5-4-6-20(11)17-10/h7H,3-6,8-9H2,1-2H3,(H,15,21)
InChIKeyXFSSWKSCJJAMPR-UHFFFAOYSA-N
XLogP0.39
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 70773139
5-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrazine-2-carboxamide
CID 70739116
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide
CID 70781221
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclohexanecarboxamide
CID 70732727
(2S)-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-propoxypropanamide
CID 96573352
2-ethyl-4-methyl-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 122563446
N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 118792795
5-methyl-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]thiophene-3-carboxamide
CID 122569401
N-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 70720408
(2S)-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125160134
N-[[5-(dimethylcarbamoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 70766230
2-methoxy-N-[(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyridine-3-carboxamide
CID 118760769

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide (CID 72839629) is 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCc1cc2n(n1)CCCN(S(C)(=O)=O)C2.
What is the InChIKey of 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide?
The InChIKey is XFSSWKSCJJAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3S2/c1-3-12-13(24-18-16-12)14(21)15-8-10-7-11-9-19(25(2,22)23)5-4-6-20(11)17-10/h7H,3-6,8-9H2,1-2H3,(H,15,21).
What are the key properties of 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide?
4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide has a molecular weight of 384.49 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 72839629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).