tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate

C13H21ClN4O2S — CID 67388132

IUPACtert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nsnc1Cl)C1CCNCC1
InChIInChI=1S/C13H21ClN4O2S/c1-13(2,3)20-12(19)16-9(8-4-6-15-7-5-8)10-11(14)18-21-17-10/h8-9,15H,4-7H2,1-3H3,(H,16,19)
InChIKeyWQDKLRXQYUYTRG-UHFFFAOYSA-N
MW332.86 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate

tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate (PubChem CID 67388132) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate
PubChem CID67388132
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Nametert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nsnc1Cl)C1CCNCC1
InChIInChI=1S/C13H21ClN4O2S/c1-13(2,3)20-12(19)16-9(8-4-6-15-7-5-8)10-11(14)18-21-17-10/h8-9,15H,4-7H2,1-3H3,(H,16,19)
InChIKeyWQDKLRXQYUYTRG-UHFFFAOYSA-N
XLogP2.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
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tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
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tert-butyl N-(1-piperidin-4-ylethylamino)carbamate
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tert-butyl N-(5-fluoroazepan-4-yl)carbamate
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tert-butyl N-[(S)-[5-bromo-3-(chloromethyl)-2-pyridinyl]-(oxan-4-yl)methyl]carbamate
CID 121290680
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[4-(piperidin-4-ylmethylamino)butan-2-yl]carbamate
CID 107246993
tert-butyl N-(3-amino-2,2-dimethyl-3-piperidin-4-ylpropyl)carbamate
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tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate
CID 69039631
tert-butyl N-[(1R)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]-1-phenylethyl]carbamate
CID 69313098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate (CID 67388132) is tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate is CC(C)(C)OC(=O)NC(c1nsnc1Cl)C1CCNCC1.
What is the InChIKey of tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate?
The InChIKey is WQDKLRXQYUYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-13(2,3)20-12(19)16-9(8-4-6-15-7-5-8)10-11(14)18-21-17-10/h8-9,15H,4-7H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate?
tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate has a molecular weight of 332.86 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-1,2,5-thiadiazol-3-yl)-piperidin-4-ylmethyl]carbamate is sourced from PubChem (CID 67388132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).