2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide

C13H23N3OS — CID 106363612

IUPAC2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NC1=NC2CCCC2CS1
InChIInChI=1S/C13H23N3OS/c1-8(2)14-12(17)9(3)15-13-16-11-6-4-5-10(11)7-18-13/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyMXEAQNZSRYKOQP-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.76
Rot. Bonds3

About 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide

2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide (PubChem CID 106363612) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide
PubChem CID106363612
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NC1=NC2CCCC2CS1
InChIInChI=1S/C13H23N3OS/c1-8(2)14-12(17)9(3)15-13-16-11-6-4-5-10(11)7-18-13/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyMXEAQNZSRYKOQP-UHFFFAOYSA-N
XLogP1.76
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide?
The IUPAC name of 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide (CID 106363612) is 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide?
The canonical SMILES for 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)NC1=NC2CCCC2CS1.
What is the InChIKey of 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide?
The InChIKey is MXEAQNZSRYKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-8(2)14-12(17)9(3)15-13-16-11-6-4-5-10(11)7-18-13/h8-11H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide?
2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide has a molecular weight of 269.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 106363612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).