tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate

C17H29N5O2S — CID 155400863

IUPACtert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
SMILESCN1CCCC(N(SNC(=O)OC(C)(C)C)c2cnn(C3CC3)c2)C1
InChIInChI=1S/C17H29N5O2S/c1-17(2,3)24-16(23)19-25-22(14-6-5-9-20(4)11-14)15-10-18-21(12-15)13-7-8-13/h10,12-14H,5-9,11H2,1-4H3,(H,19,23)
InChIKeyCUXJADBGDQIIMS-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate

tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate (PubChem CID 155400863) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
PubChem CID155400863
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Nametert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate
SMILESCN1CCCC(N(SNC(=O)OC(C)(C)C)c2cnn(C3CC3)c2)C1
InChIInChI=1S/C17H29N5O2S/c1-17(2,3)24-16(23)19-25-22(14-6-5-9-20(4)11-14)15-10-18-21(12-15)13-7-8-13/h10,12-14H,5-9,11H2,1-4H3,(H,19,23)
InChIKeyCUXJADBGDQIIMS-UHFFFAOYSA-N
XLogP3.21
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanyl-3-[2,5-di(propan-2-yl)thiophen-3-yl]urea
CID 155400712
1-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155400875
1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanyl-3-[2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl]urea
CID 155400722
1-(5-chloro-2-propan-2-ylthiophen-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737639
1-(2-ethyl-5-propan-2-ylfuran-3-yl)-3-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)amino]sulfanylurea
CID 155737703
1-methyl-3-[(1-methylpyrazol-4-yl)-sulfinatoamino]piperidine
CID 155396534
tert-butyl N-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
CID 144695482
[2-methyl-1-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfamoyl]propan-2-yl]carbamoyl 2,2,2-trifluoroacetate
CID 175108911
tert-butyl N-[[(2S)-4-fluoro-1,1-dimethylazetidin-1-ium-2-yl]methyl-(1-methylpyrazol-4-yl)amino]sulfanylcarbamate
CID 155737570
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
2-(3,5-dimethylphenyl)-N-[(1-methylpiperidin-3-yl)-(1-methylpyrazol-4-yl)sulfinamoyl]acetamide
CID 155396509
(3S)-1-methyl-3-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidine;hydrochloride
CID 155389382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate?
The IUPAC name of tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate (CID 155400863) is tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate.
What is the SMILES notation for tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate?
The canonical SMILES for tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate is CN1CCCC(N(SNC(=O)OC(C)(C)C)c2cnn(C3CC3)c2)C1.
What is the InChIKey of tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate?
The InChIKey is CUXJADBGDQIIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-17(2,3)24-16(23)19-25-22(14-6-5-9-20(4)11-14)15-10-18-21(12-15)13-7-8-13/h10,12-14H,5-9,11H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate?
tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate has a molecular weight of 367.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-cyclopropylpyrazol-4-yl)-(1-methylpiperidin-3-yl)amino]sulfanylcarbamate is sourced from PubChem (CID 155400863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).