4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

C27H37N3O5S — CID 66998708

IUPAC4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(N(c2ccc(C(=O)NC3CCCCC3)c3ccccc23)S(=O)O)CC1
InChIInChI=1S/C27H37N3O5S/c1-27(2,3)35-26(32)29-17-15-20(16-18-29)30(36(33)34)24-14-13-23(21-11-7-8-12-22(21)24)25(31)28-19-9-5-4-6-10-19/h7-8,11-14,19-20H,4-6,9-10,15-18H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyYDPTZGSCMALGIT-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.24
Rot. Bonds5

About 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (PubChem CID 66998708) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.

Molecular Properties

Compound Name4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
PubChem CID66998708
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Name4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(N(c2ccc(C(=O)NC3CCCCC3)c3ccccc23)S(=O)O)CC1
InChIInChI=1S/C27H37N3O5S/c1-27(2,3)35-26(32)29-17-15-20(16-18-29)30(36(33)34)24-14-13-23(21-11-7-8-12-22(21)24)25(31)28-19-9-5-4-6-10-19/h7-8,11-14,19-20H,4-6,9-10,15-18H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyYDPTZGSCMALGIT-UHFFFAOYSA-N
XLogP5.24
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine
CID 66998718
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998237
N-cyclohexyl-4-hydroxynaphthalene-1-carboxamide
CID 699930
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[2-oxo-2-(1-propan-2-ylindol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 59438573
tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487
4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
CID 66997439
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[2-(cyclohexylamino)ethyl-methylamino]piperidine-1-carboxylate
CID 91335990

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The IUPAC name of 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (CID 66998708) is 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.
What is the SMILES notation for 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The canonical SMILES for 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is CC(C)(C)OC(=O)N1CCC(N(c2ccc(C(=O)NC3CCCCC3)c3ccccc23)S(=O)O)CC1.
What is the InChIKey of 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The InChIKey is YDPTZGSCMALGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-27(2,3)35-26(32)29-17-15-20(16-18-29)30(36(33)34)24-14-13-23(21-11-7-8-12-22(21)24)25(31)28-19-9-5-4-6-10-19/h7-8,11-14,19-20H,4-6,9-10,15-18H2,1-3H3,(H,28,31)(H,33,34).
What are the key properties of 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine has a molecular weight of 515.68 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is sourced from PubChem (CID 66998708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).