tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate

C21H33ClN2O3S — CID 137373033

IUPACtert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
SMILESCC(C)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H33ClN2O3S/c1-14(2)12-16(23-19(25)17-6-7-18(22)28-17)13-15-8-10-24(11-9-15)20(26)27-21(3,4)5/h6-7,14-16H,8-13H2,1-5H3,(H,23,25)
InChIKeyDPSRETLZWVZUEW-UHFFFAOYSA-N
MW429.03 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate (PubChem CID 137373033) has the molecular formula C21H33ClN2O3S and a molecular weight of 429.03 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
PubChem CID137373033
Molecular FormulaC21H33ClN2O3S
Molecular Weight429.03 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
SMILESCC(C)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H33ClN2O3S/c1-14(2)12-16(23-19(25)17-6-7-18(22)28-17)13-15-8-10-24(11-9-15)20(26)27-21(3,4)5/h6-7,14-16H,8-13H2,1-5H3,(H,23,25)
InChIKeyDPSRETLZWVZUEW-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 142509398
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
magnesium;tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2-[[(S)-tert-butylsulfinyl]amino]propyl]piperidine-1-carboxylate;tert-butyl 4-[2-[(S)-tert-butylsulfinyl]iminoethyl]piperidine-1-carboxylate;tert-butyl 4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate;carbanide;5-chlorothiophene-2-carboxylic acid;methane;methanol;chloride;hydrochloride
CID 161080008
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
phenyl 4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
CID 137372890
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate (CID 137373033) is tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate is CC(C)CC(CC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
The InChIKey is DPSRETLZWVZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O3S/c1-14(2)12-16(23-19(25)17-6-7-18(22)28-17)13-15-8-10-24(11-9-15)20(26)27-21(3,4)5/h6-7,14-16H,8-13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate has a molecular weight of 429.03 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).