N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide

C22H26N4O2S — CID 7477271

IUPACN-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-17(28)23-14-8-6-13(7-9-14)16(27)12-29-20-24-19-18(25-26-20)15-10-11-22(19,4)21(15,2)3/h6-9,15H,5,10-12H2,1-4H3,(H,23,28)/t15-,22+/m0/s1
InChIKeySMWWPLLULOVTKJ-OYHNWAKOSA-N
MW410.54 g/mol
LogP4.37
Rot. Bonds6

About N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide

N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide (PubChem CID 7477271) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide
PubChem CID7477271
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-17(28)23-14-8-6-13(7-9-14)16(27)12-29-20-24-19-18(25-26-20)15-10-11-22(19,4)21(15,2)3/h6-9,15H,5,10-12H2,1-4H3,(H,23,28)/t15-,22+/m0/s1
InChIKeySMWWPLLULOVTKJ-OYHNWAKOSA-N
XLogP4.37
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide (CID 7477271) is N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc3c(n2)[C@@]2(C)CC[C@@H]3C2(C)C)cc1.
What is the InChIKey of N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is SMWWPLLULOVTKJ-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-17(28)23-14-8-6-13(7-9-14)16(27)12-29-20-24-19-18(25-26-20)15-10-11-22(19,4)21(15,2)3/h6-9,15H,5,10-12H2,1-4H3,(H,23,28)/t15-,22+/m0/s1.
What are the key properties of N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 410.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(1R,8S)-8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl]sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 7477271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).