tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate

C22H31N3O3S — CID 145262810

IUPACtert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cnc2c(SC(C)(C)C)cccc2c1
InChIInChI=1S/C22H31N3O3S/c1-21(2,3)28-20(27)24-12-8-11-23-19(26)16-13-15-9-7-10-17(18(15)25-14-16)29-22(4,5)6/h7,9-10,13-14H,8,11-12H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyPAMLAQLBKOQQHG-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate

tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate (PubChem CID 145262810) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate
PubChem CID145262810
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Nametert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1cnc2c(SC(C)(C)C)cccc2c1
InChIInChI=1S/C22H31N3O3S/c1-21(2,3)28-20(27)24-12-8-11-23-19(26)16-13-15-9-7-10-17(18(15)25-14-16)29-22(4,5)6/h7,9-10,13-14H,8,11-12H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyPAMLAQLBKOQQHG-UHFFFAOYSA-N
XLogP4.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate with MolForge

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Related Compounds

ethyl 2-[2-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylate
CID 126611833
N-[(4R)-4-acetamido-5-amino-5-oxopentyl]-8-[[3-[[(4S)-4-acetamido-5-amino-5-oxopentyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
CID 90111465
tert-butyl N-[2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]ethyl]carbamate
CID 169199613
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
N-(3-phenylpropyl)-8-sulfanylquinoline-3-carboxamide
CID 160735019
N-[2-(1,3-thiazol-4-yl)ethyl]-8-[[3-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide
CID 132606860
methyl 3-[(8-fluoroquinoline-3-carbonyl)amino]propanoate
CID 110489648
tert-butyl N-[3-[[6-(oxan-4-ylmethoxy)pyridine-3-carbonyl]amino]propyl]carbamate
CID 91815444
tert-butyl N-[2-[[7-[(3-chlorophenyl)methoxy]quinoline-3-carbonyl]amino]ethyl]carbamate
CID 131733288
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate (CID 145262810) is tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1cnc2c(SC(C)(C)C)cccc2c1.
What is the InChIKey of tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate?
The InChIKey is PAMLAQLBKOQQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-21(2,3)28-20(27)24-12-8-11-23-19(26)16-13-15-9-7-10-17(18(15)25-14-16)29-22(4,5)6/h7,9-10,13-14H,8,11-12H2,1-6H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate?
tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate has a molecular weight of 417.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 145262810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).