2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate

C23H36N4O3S — CID 19969977

IUPAC2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCC(C)COC(=O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CNCC4)CC2)CC1
InChIInChI=1S/C23H36N4O3S/c1-15(2)14-30-22(28)17-3-5-18(6-4-17)25-23(29)27-11-8-16(9-12-27)21-26-19-7-10-24-13-20(19)31-21/h15-18,24H,3-14H2,1-2H3,(H,25,29)
InChIKeyNMLNAFSVFZUGTR-UHFFFAOYSA-N
MW448.63 g/mol
LogP3.44
Rot. Bonds5

About 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate

2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19969977) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19969977
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCC(C)COC(=O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CNCC4)CC2)CC1
InChIInChI=1S/C23H36N4O3S/c1-15(2)14-30-22(28)17-3-5-18(6-4-17)25-23(29)27-11-8-16(9-12-27)21-26-19-7-10-24-13-20(19)31-21/h15-18,24H,3-14H2,1-2H3,(H,25,29)
InChIKeyNMLNAFSVFZUGTR-UHFFFAOYSA-N
XLogP3.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 19969977) is 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate is CC(C)COC(=O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CNCC4)CC2)CC1.
What is the InChIKey of 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is NMLNAFSVFZUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-15(2)14-30-22(28)17-3-5-18(6-4-17)25-23(29)27-11-8-16(9-12-27)21-26-19-7-10-24-13-20(19)31-21/h15-18,24H,3-14H2,1-2H3,(H,25,29).
What are the key properties of 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 448.63 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19969977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).