2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole

C19H19N7S — CID 70754023

IUPAC2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole
SMILESCc1nnc(-c2cccc(-n3ccnc3-c3cc4n(n3)CCCNC4)c2)s1
InChIInChI=1S/C19H19N7S/c1-13-22-23-19(27-13)14-4-2-5-15(10-14)25-9-7-21-18(25)17-11-16-12-20-6-3-8-26(16)24-17/h2,4-5,7,9-11,20H,3,6,8,12H2,1H3
InChIKeySLYSMADENCOGNK-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole

2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole (PubChem CID 70754023) has the molecular formula C19H19N7S and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole
PubChem CID70754023
Molecular FormulaC19H19N7S
Molecular Weight377.48 g/mol
Exact Mass377.14
IUPAC Name2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole
SMILESCc1nnc(-c2cccc(-n3ccnc3-c3cc4n(n3)CCCNC4)c2)s1
InChIInChI=1S/C19H19N7S/c1-13-22-23-19(27-13)14-4-2-5-15(10-14)25-9-7-21-18(25)17-11-16-12-20-6-3-8-26(16)24-17/h2,4-5,7,9-11,20H,3,6,8,12H2,1H3
InChIKeySLYSMADENCOGNK-UHFFFAOYSA-N
XLogP3.06
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole (CID 70754023) is 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole is Cc1nnc(-c2cccc(-n3ccnc3-c3cc4n(n3)CCCNC4)c2)s1.
What is the InChIKey of 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole?
The InChIKey is SLYSMADENCOGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7S/c1-13-22-23-19(27-13)14-4-2-5-15(10-14)25-9-7-21-18(25)17-11-16-12-20-6-3-8-26(16)24-17/h2,4-5,7,9-11,20H,3,6,8,12H2,1H3.
What are the key properties of 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole?
2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole has a molecular weight of 377.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 70754023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).