tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate

C28H40N8O2S — CID 144521313

IUPACtert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC/N=C/C(=CN)c2cnc3ccc(NC(=S)NC4CCCC4)nc3c2)CC1
InChIInChI=1S/C28H40N8O2S/c1-28(2,3)38-27(37)36-14-12-35(13-15-36)11-10-30-18-21(17-29)20-16-24-23(31-19-20)8-9-25(33-24)34-26(39)32-22-6-4-5-7-22/h8-9,16-19,22H,4-7,10-15,29H2,1-3H3,(H2,32,33,34,39)/b21-17?,30-18+
InChIKeyYSKQULWDRQFDDQ-PSKKNNDLSA-N
MW552.75 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate (PubChem CID 144521313) has the molecular formula C28H40N8O2S and a molecular weight of 552.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate
PubChem CID144521313
Molecular FormulaC28H40N8O2S
Molecular Weight552.75 g/mol
Exact Mass552.30
IUPAC Nametert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC/N=C/C(=CN)c2cnc3ccc(NC(=S)NC4CCCC4)nc3c2)CC1
InChIInChI=1S/C28H40N8O2S/c1-28(2,3)38-27(37)36-14-12-35(13-15-36)11-10-30-18-21(17-29)20-16-24-23(31-19-20)8-9-25(33-24)34-26(39)32-22-6-4-5-7-22/h8-9,16-19,22H,4-7,10-15,29H2,1-3H3,(H2,32,33,34,39)/b21-17?,30-18+
InChIKeyYSKQULWDRQFDDQ-PSKKNNDLSA-N
XLogP3.78
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[[3-amino-2-[6-[(1-methylcyclopentyl)carbamoylamino]-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]propyl]piperazine-1-carboxylate
CID 144521267
tert-butyl 4-[2-[[3-amino-2-(6-chloro-1,5-naphthyridin-3-yl)prop-2-enylidene]amino]ethyl]piperidine-1-carboxylate
CID 144666174
1-[7-[1-amino-3-[2-[bis(2-methoxyethyl)amino]ethylimino]prop-1-en-2-yl]-1,5-naphthyridin-2-yl]-3-cyclopentylurea
CID 163526328
tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate
CID 88993908
2-(6-chloro-1,5-naphthyridin-3-yl)-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylimino]prop-1-en-1-amine
CID 148614261
1-[7-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1,5-naphthyridin-2-yl]-3-(cyclopentylmethyl)urea
CID 144521336
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl 4-[[4-(cyclohexylamino)-2-(2-hydroxyethylamino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 137399670
tert-butyl 4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196633
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 163672734
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate (CID 144521313) is tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC/N=C/C(=CN)c2cnc3ccc(NC(=S)NC4CCCC4)nc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is YSKQULWDRQFDDQ-PSKKNNDLSA-N. The full InChI is InChI=1S/C28H40N8O2S/c1-28(2,3)38-27(37)36-14-12-35(13-15-36)11-10-30-18-21(17-29)20-16-24-23(31-19-20)8-9-25(33-24)34-26(39)32-22-6-4-5-7-22/h8-9,16-19,22H,4-7,10-15,29H2,1-3H3,(H2,32,33,34,39)/b21-17?,30-18+.
What are the key properties of tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-amino-2-[6-(cyclopentylcarbamothioylamino)-1,5-naphthyridin-3-yl]prop-2-enylidene]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 144521313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).