[5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone

C17H22N6O2S — CID 50949440

IUPAC[5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCNc1nc(C(=O)N2CCCn3nc(C(=O)N4CCCC4)cc3C2)cs1
InChIInChI=1S/C17H22N6O2S/c1-18-17-19-14(11-26-17)16(25)22-7-4-8-23-12(10-22)9-13(20-23)15(24)21-5-2-3-6-21/h9,11H,2-8,10H2,1H3,(H,18,19)
InChIKeyRJQBBVBSPKJLNS-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.66
Rot. Bonds3

About [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone

[5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50949440) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID50949440
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name[5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCNc1nc(C(=O)N2CCCn3nc(C(=O)N4CCCC4)cc3C2)cs1
InChIInChI=1S/C17H22N6O2S/c1-18-17-19-14(11-26-17)16(25)22-7-4-8-23-12(10-22)9-13(20-23)15(24)21-5-2-3-6-21/h9,11H,2-8,10H2,1H3,(H,18,19)
InChIKeyRJQBBVBSPKJLNS-UHFFFAOYSA-N
XLogP1.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone (CID 50949440) is [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone is CNc1nc(C(=O)N2CCCn3nc(C(=O)N4CCCC4)cc3C2)cs1.
What is the InChIKey of [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RJQBBVBSPKJLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-18-17-19-14(11-26-17)16(25)22-7-4-8-23-12(10-22)9-13(20-23)15(24)21-5-2-3-6-21/h9,11H,2-8,10H2,1H3,(H,18,19).
What are the key properties of [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
[5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 374.47 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50949440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).