tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate

C12H17ClN4O2S — CID 106595892

IUPACtert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C12H17ClN4O2S/c1-12(2,3)19-11(18)16-6-4-5-15-10-17-9(13)8(7-14)20-10/h4-6H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyOHKGEUATLOFFTC-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate

tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate (PubChem CID 106595892) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate
PubChem CID106595892
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Nametert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C12H17ClN4O2S/c1-12(2,3)19-11(18)16-6-4-5-15-10-17-9(13)8(7-14)20-10/h4-6H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyOHKGEUATLOFFTC-UHFFFAOYSA-N
XLogP2.99
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-N-methylpropanamide
CID 106595444
tert-butyl N-[3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 114518265
tert-butyl N-[3-(1,2,4-thiadiazol-5-ylamino)propyl]carbamate
CID 115777406
4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile
CID 106191529
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 88906604
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile
CID 130662565
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate (CID 106595892) is tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc(Cl)c(C#N)s1.
What is the InChIKey of tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate?
The InChIKey is OHKGEUATLOFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-12(2,3)19-11(18)16-6-4-5-15-10-17-9(13)8(7-14)20-10/h4-6H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate has a molecular weight of 316.81 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate is sourced from PubChem (CID 106595892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).