(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide

C16H28N2O2S — CID 138509657

IUPAC(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide
SMILESCCCC(CCC)NC(=O)[C@H]1CCC2OC(SC)=N[C@H]2C1
InChIInChI=1S/C16H28N2O2S/c1-4-6-12(7-5-2)17-15(19)11-8-9-14-13(10-11)18-16(20-14)21-3/h11-14H,4-10H2,1-3H3,(H,17,19)/t11-,13-,14?/m0/s1
InChIKeyRCMWQHMLAKGQDU-ULVQEXTCSA-N
MW312.48 g/mol
LogP3.36
Rot. Bonds6

About (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide

(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide (PubChem CID 138509657) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide
PubChem CID138509657
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide
SMILESCCCC(CCC)NC(=O)[C@H]1CCC2OC(SC)=N[C@H]2C1
InChIInChI=1S/C16H28N2O2S/c1-4-6-12(7-5-2)17-15(19)11-8-9-14-13(10-11)18-16(20-14)21-3/h11-14H,4-10H2,1-3H3,(H,17,19)/t11-,13-,14?/m0/s1
InChIKeyRCMWQHMLAKGQDU-ULVQEXTCSA-N
XLogP3.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide?
The IUPAC name of (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide (CID 138509657) is (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide is CCCC(CCC)NC(=O)[C@H]1CCC2OC(SC)=N[C@H]2C1.
What is the InChIKey of (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide?
The InChIKey is RCMWQHMLAKGQDU-ULVQEXTCSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-6-12(7-5-2)17-15(19)11-8-9-14-13(10-11)18-16(20-14)21-3/h11-14H,4-10H2,1-3H3,(H,17,19)/t11-,13-,14?/m0/s1.
What are the key properties of (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide?
(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide has a molecular weight of 312.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 138509657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).