4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C16H25N3OS — CID 21366228

IUPAC4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(Cc2cnc(C)s2)C2CCCC2CC1C
InChIInChI=1S/C16H25N3OS/c1-10-7-12-5-4-6-14(12)19(16(20)15(10)17-3)9-13-8-18-11(2)21-13/h8,10,12,14-15,17H,4-7,9H2,1-3H3
InChIKeyYIJUBUZCCGELEK-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.58
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 21366228) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID21366228
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1C(=O)N(Cc2cnc(C)s2)C2CCCC2CC1C
InChIInChI=1S/C16H25N3OS/c1-10-7-12-5-4-6-14(12)19(16(20)15(10)17-3)9-13-8-18-11(2)21-13/h8,10,12,14-15,17H,4-7,9H2,1-3H3
InChIKeyYIJUBUZCCGELEK-UHFFFAOYSA-N
XLogP2.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 21366228) is 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1C(=O)N(Cc2cnc(C)s2)C2CCCC2CC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is YIJUBUZCCGELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-10-7-12-5-4-6-14(12)19(16(20)15(10)17-3)9-13-8-18-11(2)21-13/h8,10,12,14-15,17H,4-7,9H2,1-3H3.
What are the key properties of 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 307.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 21366228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).