tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide

C31H54N10O4 — CID 90219206

IUPACtert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CCCCCc2cn[nH]n2)CC1.O=C(CCCCCc1cn[nH]n1)NC1CCNCC1
InChIInChI=1S/C18H31N5O3.C13H23N5O/c1-18(2,3)26-17(25)23-11-9-14(10-12-23)20-16(24)8-6-4-5-7-15-13-19-22-21-15;19-13(16-11-6-8-14-9-7-11)5-3-1-2-4-12-10-15-18-17-12/h13-14H,4-12H2,1-3H3,(H,20,24)(H,19,21,22);10-11,14H,1-9H2,(H,16,19)(H,15,17,18)
InChIKeyIQSURKOUQZWRGO-UHFFFAOYSA-N
MW630.84 g/mol
LogP3.20
Rot. Bonds14

About tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide

tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide (PubChem CID 90219206) has the molecular formula C31H54N10O4 and a molecular weight of 630.84 g/mol. Its IUPAC name is tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide.

Molecular Properties

Compound Nametert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide
PubChem CID90219206
Molecular FormulaC31H54N10O4
Molecular Weight630.84 g/mol
Exact Mass630.43
IUPAC Nametert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CCCCCc2cn[nH]n2)CC1.O=C(CCCCCc1cn[nH]n1)NC1CCNCC1
InChIInChI=1S/C18H31N5O3.C13H23N5O/c1-18(2,3)26-17(25)23-11-9-14(10-12-23)20-16(24)8-6-4-5-7-15-13-19-22-21-15;19-13(16-11-6-8-14-9-7-11)5-3-1-2-4-12-10-15-18-17-12/h13-14H,4-12H2,1-3H3,(H,20,24)(H,19,21,22);10-11,14H,1-9H2,(H,16,19)(H,15,17,18)
InChIKeyIQSURKOUQZWRGO-UHFFFAOYSA-N
XLogP3.20
TPSA182.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.84
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-propan-2-ylpiperidin-4-yl)-4-(2H-triazol-4-yl)butanamide;N-(1-propan-2-ylpiperidin-4-yl)-5-(2H-triazol-4-yl)pentanamide;N-(1-propan-2-ylpiperidin-4-yl)-3-(2H-triazol-4-yl)propanamide
CID 158231246
tert-butyl 4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]piperidine-1-carboxylate
CID 135312286
tert-butyl 4-[2-oxo-2-(2H-triazol-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 75494536
N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide
CID 90224677
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-1-carboxylate
CID 55985864
6-phenyl-N-piperidin-4-ylhexanamide
CID 154665785
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
CID 90219006
3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 90219240
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide?
The IUPAC name of tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide (CID 90219206) is tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide.
What is the SMILES notation for tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide?
The canonical SMILES for tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide is CC(C)(C)OC(=O)N1CCC(NC(=O)CCCCCc2cn[nH]n2)CC1.O=C(CCCCCc1cn[nH]n1)NC1CCNCC1.
What is the InChIKey of tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide?
The InChIKey is IQSURKOUQZWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3.C13H23N5O/c1-18(2,3)26-17(25)23-11-9-14(10-12-23)20-16(24)8-6-4-5-7-15-13-19-22-21-15;19-13(16-11-6-8-14-9-7-11)5-3-1-2-4-12-10-15-18-17-12/h13-14H,4-12H2,1-3H3,(H,20,24)(H,19,21,22);10-11,14H,1-9H2,(H,16,19)(H,15,17,18).
What are the key properties of tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide?
tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide has a molecular weight of 630.84 g/mol, XLogP of 3.20, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide is sourced from PubChem (CID 90219206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).