tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C28H36N4O3S — CID 58001986

IUPACtert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C)c(-c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)s1
InChIInChI=1S/C28H36N4O3S/c1-17-25(36-18(2)31-17)24-14-22(21-8-6-7-9-23(21)32-24)26(33)29-15-19-10-12-20(13-11-19)16-30-27(34)35-28(3,4)5/h6-9,14,19-20H,10-13,15-16H2,1-5H3,(H,29,33)(H,30,34)
InChIKeyZLVMAJRPTAPMFP-UHFFFAOYSA-N
MW508.69 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 58001986) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID58001986
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Nametert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCc1nc(C)c(-c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)s1
InChIInChI=1S/C28H36N4O3S/c1-17-25(36-18(2)31-17)24-14-22(21-8-6-7-9-23(21)32-24)26(33)29-15-19-10-12-20(13-11-19)16-30-27(34)35-28(3,4)5/h6-9,14,19-20H,10-13,15-16H2,1-5H3,(H,29,33)(H,30,34)
InChIKeyZLVMAJRPTAPMFP-UHFFFAOYSA-N
XLogP6.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56679719
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CID 69029071
[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025406
tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56669554
tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
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2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
N-(azetidin-3-ylmethyl)-2-phenylquinoline-4-carboxamide
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[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
2-(3-carbamoylphenyl)-N-[[4-(methylaminomethyl)cyclohexyl]methyl]quinoline-4-carboxamide
CID 70991240
tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate
CID 143826002
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 58001986) is tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is Cc1nc(C)c(-c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)s1.
What is the InChIKey of tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is ZLVMAJRPTAPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-17-25(36-18(2)31-17)24-14-22(21-8-6-7-9-23(21)32-24)26(33)29-15-19-10-12-20(13-11-19)16-30-27(34)35-28(3,4)5/h6-9,14,19-20H,10-13,15-16H2,1-5H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 508.69 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58001986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).