2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone

C14H14ClN5OS — CID 123806095

IUPAC2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1cc2ncc(Cl)cn2n1)N1CCC2=NCSC2CC1
InChIInChI=1S/C14H14ClN5OS/c15-9-6-16-13-5-11(18-20(13)7-9)14(21)19-3-1-10-12(2-4-19)22-8-17-10/h5-7,12H,1-4,8H2
InChIKeyNNFVSXMVSXVSQI-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.13
Rot. Bonds1

About 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone

2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 123806095) has the molecular formula C14H14ClN5OS and a molecular weight of 335.82 g/mol. Its IUPAC name is 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID123806095
Molecular FormulaC14H14ClN5OS
Molecular Weight335.82 g/mol
Exact Mass335.06
IUPAC Name2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1cc2ncc(Cl)cn2n1)N1CCC2=NCSC2CC1
InChIInChI=1S/C14H14ClN5OS/c15-9-6-16-13-5-11(18-20(13)7-9)14(21)19-3-1-10-12(2-4-19)22-8-17-10/h5-7,12H,1-4,8H2
InChIKeyNNFVSXMVSXVSQI-UHFFFAOYSA-N
XLogP2.13
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone (CID 123806095) is 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1cc2ncc(Cl)cn2n1)N1CCC2=NCSC2CC1.
What is the InChIKey of 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is NNFVSXMVSXVSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5OS/c15-9-6-16-13-5-11(18-20(13)7-9)14(21)19-3-1-10-12(2-4-19)22-8-17-10/h5-7,12H,1-4,8H2.
What are the key properties of 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone?
2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 335.82 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7,8,8a-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 123806095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).