(S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide

C17H28N4OS — CID 165387961

IUPAC(S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H]1c2c3c(nn2CC12CCNCC2)CCC3
InChIInChI=1S/C17H28N4OS/c1-16(2,3)23(22)20-15-14-12-5-4-6-13(12)19-21(14)11-17(15)7-9-18-10-8-17/h15,18,20H,4-11H2,1-3H3/t15-,23+/m1/s1
InChIKeyFWVXYJQZTNLWQS-CMJOXMDJSA-N
MW336.51 g/mol
LogP1.85
Rot. Bonds2

About (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide (PubChem CID 165387961) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide
PubChem CID165387961
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name(S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H]1c2c3c(nn2CC12CCNCC2)CCC3
InChIInChI=1S/C17H28N4OS/c1-16(2,3)23(22)20-15-14-12-5-4-6-13(12)19-21(14)11-17(15)7-9-18-10-8-17/h15,18,20H,4-11H2,1-3H3/t15-,23+/m1/s1
InChIKeyFWVXYJQZTNLWQS-CMJOXMDJSA-N
XLogP1.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide (CID 165387961) is (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H]1c2c3c(nn2CC12CCNCC2)CCC3.
What is the InChIKey of (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
The InChIKey is FWVXYJQZTNLWQS-CMJOXMDJSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-16(2,3)23(22)20-15-14-12-5-4-6-13(12)19-21(14)11-17(15)7-9-18-10-8-17/h15,18,20H,4-11H2,1-3H3/t15-,23+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide has a molecular weight of 336.51 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 165387961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).