3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide

C18H25N5O2S — CID 1455363

IUPAC3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1nc2c(s1)C(=O)NCC(C)(C)C2
InChIInChI=1S/C18H25N5O2S/c1-17(2,3)12-7-11(23(6)22-12)14(24)21-16-20-10-8-18(4,5)9-19-15(25)13(10)26-16/h7H,8-9H2,1-6H3,(H,19,25)(H,20,21,24)
InChIKeyMSSPQIAUJWRIKA-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.74
Rot. Bonds2

About 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 1455363) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide
PubChem CID1455363
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1nc2c(s1)C(=O)NCC(C)(C)C2
InChIInChI=1S/C18H25N5O2S/c1-17(2,3)12-7-11(23(6)22-12)14(24)21-16-20-10-8-18(4,5)9-19-15(25)13(10)26-16/h7H,8-9H2,1-6H3,(H,19,25)(H,20,21,24)
InChIKeyMSSPQIAUJWRIKA-UHFFFAOYSA-N
XLogP2.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide (CID 1455363) is 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1nc2c(s1)C(=O)NCC(C)(C)C2.
What is the InChIKey of 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is MSSPQIAUJWRIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-17(2,3)12-7-11(23(6)22-12)14(24)21-16-20-10-8-18(4,5)9-19-15(25)13(10)26-16/h7H,8-9H2,1-6H3,(H,19,25)(H,20,21,24).
What are the key properties of 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(7,7-dimethyl-4-oxo-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-2-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 1455363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).