6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one

C15H14BrN5O2S — CID 71748083

IUPAC6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one
SMILESCn1c2c(sc1=O)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C15H14BrN5O2S/c1-19-11-2-4-20(5-3-12(11)24-15(19)23)14(22)10-6-13-17-7-9(16)8-21(13)18-10/h6-8H,2-5H2,1H3
InChIKeyOGZNOTUYMHUJHG-UHFFFAOYSA-N
MW408.28 g/mol
LogP1.49
Rot. Bonds1

About 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one

6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one (PubChem CID 71748083) has the molecular formula C15H14BrN5O2S and a molecular weight of 408.28 g/mol. Its IUPAC name is 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one.

Molecular Properties

Compound Name6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one
PubChem CID71748083
Molecular FormulaC15H14BrN5O2S
Molecular Weight408.28 g/mol
Exact Mass407.01
IUPAC Name6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one
SMILESCn1c2c(sc1=O)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2
InChIInChI=1S/C15H14BrN5O2S/c1-19-11-2-4-20(5-3-12(11)24-15(19)23)14(22)10-6-13-17-7-9(16)8-21(13)18-10/h6-8H,2-5H2,1H3
InChIKeyOGZNOTUYMHUJHG-UHFFFAOYSA-N
XLogP1.49
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-ethyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71739469
6-(6-Bromo-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,5,6,7,8-hexahydro-thiazolo[4,5-d]azepin-2-one
CID 71748063
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 71748080
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-morpholin-4-ylmethanone
CID 689338
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-piperidin-1-ylmethanone
CID 2842282
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748045
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-isopropyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748064
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)-methanone
CID 71748082
6-(6-Chloro-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,5,6,7,8-hexahydro-thiazolo[4,5-d]azepin-2-one
CID 71748086
6-bromo-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2237560
6-Bromopyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3094292
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)(2-ethylpiperidin-1-yl)methanone
CID 2981648

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one?
The IUPAC name of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one (CID 71748083) is 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one.
What is the SMILES notation for 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one?
The canonical SMILES for 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one is Cn1c2c(sc1=O)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2.
What is the InChIKey of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one?
The InChIKey is OGZNOTUYMHUJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O2S/c1-19-11-2-4-20(5-3-12(11)24-15(19)23)14(22)10-6-13-17-7-9(16)8-21(13)18-10/h6-8H,2-5H2,1H3.
What are the key properties of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one?
6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one has a molecular weight of 408.28 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-one is sourced from PubChem (CID 71748083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).