2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole

C18H20ClN5OS — CID 67285011

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-n3ncc4c3CNCCC4)s2)cc1Cl
InChIInChI=1S/C18H20ClN5OS/c1-11(2)25-16-6-5-12(8-14(16)19)17-22-23-18(26-17)24-15-10-20-7-3-4-13(15)9-21-24/h5-6,8-9,11,20H,3-4,7,10H2,1-2H3
InChIKeyQMCSRNIAUDQDJK-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole

2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole (PubChem CID 67285011) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole
PubChem CID67285011
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-n3ncc4c3CNCCC4)s2)cc1Cl
InChIInChI=1S/C18H20ClN5OS/c1-11(2)25-16-6-5-12(8-14(16)19)17-22-23-18(26-17)24-15-10-20-7-3-4-13(15)9-21-24/h5-6,8-9,11,20H,3-4,7,10H2,1-2H3
InChIKeyQMCSRNIAUDQDJK-UHFFFAOYSA-N
XLogP3.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole (CID 67285011) is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole is CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CNCCC4)s2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole?
The InChIKey is QMCSRNIAUDQDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-11(2)25-16-6-5-12(8-14(16)19)17-22-23-18(26-17)24-15-10-20-7-3-4-13(15)9-21-24/h5-6,8-9,11,20H,3-4,7,10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole?
2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole has a molecular weight of 389.91 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[5,4-c]azepin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 67285011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).