[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol

C18H19ClN4OS — CID 91796771

IUPAC[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
SMILESOC(c1cc2n(n1)CCCN(c1nc3ccc(Cl)cc3s1)C2)C1CC1
InChIInChI=1S/C18H19ClN4OS/c19-12-4-5-14-16(8-12)25-18(20-14)22-6-1-7-23-13(10-22)9-15(21-23)17(24)11-2-3-11/h4-5,8-9,11,17,24H,1-3,6-7,10H2
InChIKeyYKAKPPVMUXBCLG-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.00
Rot. Bonds3

About [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol

[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol (PubChem CID 91796771) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol.

Molecular Properties

Compound Name[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
PubChem CID91796771
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
SMILESOC(c1cc2n(n1)CCCN(c1nc3ccc(Cl)cc3s1)C2)C1CC1
InChIInChI=1S/C18H19ClN4OS/c19-12-4-5-14-16(8-12)25-18(20-14)22-6-1-7-23-13(10-22)9-15(21-23)17(24)11-2-3-11/h4-5,8-9,11,17,24H,1-3,6-7,10H2
InChIKeyYKAKPPVMUXBCLG-UHFFFAOYSA-N
XLogP4.00
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91793265
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
4-(6-chloro-1,3-benzothiazol-2-yl)-N-methylmorpholine-2-carboxamide
CID 166602787
1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
CID 2795767
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 44917313

Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
The IUPAC name of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol (CID 91796771) is [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol.
What is the SMILES notation for [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
The canonical SMILES for [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol is OC(c1cc2n(n1)CCCN(c1nc3ccc(Cl)cc3s1)C2)C1CC1.
What is the InChIKey of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
The InChIKey is YKAKPPVMUXBCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c19-12-4-5-14-16(8-12)25-18(20-14)22-6-1-7-23-13(10-22)9-15(21-23)17(24)11-2-3-11/h4-5,8-9,11,17,24H,1-3,6-7,10H2.
What are the key properties of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol?
[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol has a molecular weight of 374.90 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol is sourced from PubChem (CID 91796771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).