tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate

C23H35N3O4S — CID 59984567

IUPACtert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCc1cnc(OC2CCSCC2)c(C(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H35N3O4S/c1-15-13-19(21(24-14-15)29-18-9-11-31-12-10-18)20(27)25-16-5-7-17(8-6-16)26-22(28)30-23(2,3)4/h13-14,16-18H,5-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeySVMLWENHFMRVSE-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 59984567) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
PubChem CID59984567
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCc1cnc(OC2CCSCC2)c(C(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H35N3O4S/c1-15-13-19(21(24-14-15)29-18-9-11-31-12-10-18)20(27)25-16-5-7-17(8-6-16)26-22(28)30-23(2,3)4/h13-14,16-18H,5-12H2,1-4H3,(H,25,27)(H,26,28)
InChIKeySVMLWENHFMRVSE-UHFFFAOYSA-N
XLogP4.23
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

5-fluoro-N-[4-[[2-(3-hydroxypropoxy)-4-methylbenzoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 11387227
N-[4-[(2,4-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 58689278
5-fluoro-N-[4-[(4-hydroxy-2-methoxybenzoyl)amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 11156359
5-fluoro-N-[4-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enoyl]amino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
CID 142992000
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[3-[[2-(thiolan-3-yloxy)pyridine-3-carbonyl]amino]propyl]carbamate
CID 91815760
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
tert-butyl N-[4-[(3-methylimidazo[4,5-b]pyridine-6-carbonyl)amino]cyclohexyl]carbamate
CID 75451047
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate (CID 59984567) is tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate is Cc1cnc(OC2CCSCC2)c(C(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is SVMLWENHFMRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-15-13-19(21(24-14-15)29-18-9-11-31-12-10-18)20(27)25-16-5-7-17(8-6-16)26-22(28)30-23(2,3)4/h13-14,16-18H,5-12H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 449.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-methyl-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 59984567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).