2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide

C17H22N6O2S — CID 70726386

IUPAC2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(N2CCCn3nc(CCC(=O)NC4CC4)cc3C2)n1
InChIInChI=1S/C17H22N6O2S/c18-16(25)14-10-26-17(20-14)22-6-1-7-23-13(9-22)8-12(21-23)4-5-15(24)19-11-2-3-11/h8,10-11H,1-7,9H2,(H2,18,25)(H,19,24)
InChIKeyJTBKZHQTTXTJHX-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.06
Rot. Bonds6

About 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide

2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 70726386) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID70726386
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(N2CCCn3nc(CCC(=O)NC4CC4)cc3C2)n1
InChIInChI=1S/C17H22N6O2S/c18-16(25)14-10-26-17(20-14)22-6-1-7-23-13(9-22)8-12(21-23)4-5-15(24)19-11-2-3-11/h8,10-11H,1-7,9H2,(H2,18,25)(H,19,24)
InChIKeyJTBKZHQTTXTJHX-UHFFFAOYSA-N
XLogP1.06
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide (CID 70726386) is 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide is NC(=O)c1csc(N2CCCn3nc(CCC(=O)NC4CC4)cc3C2)n1.
What is the InChIKey of 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is JTBKZHQTTXTJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c18-16(25)14-10-26-17(20-14)22-6-1-7-23-13(9-22)8-12(21-23)4-5-15(24)19-11-2-3-11/h8,10-11H,1-7,9H2,(H2,18,25)(H,19,24).
What are the key properties of 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide?
2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70726386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).