tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate

C15H19N5O4S — CID 86596570

IUPACtert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCNc2ccc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C15H19N5O4S/c1-15(2,3)24-14(21)19-13-18-10(9-25-13)6-7-16-12-5-4-11(8-17-12)20(22)23/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)(H,18,19,21)
InChIKeyCVHJKUODTKHPOW-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 86596570) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID86596570
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Nametert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCNc2ccc([N+](=O)[O-])cn2)cs1
InChIInChI=1S/C15H19N5O4S/c1-15(2,3)24-14(21)19-13-18-10(9-25-13)6-7-16-12-5-4-11(8-17-12)20(22)23/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)(H,18,19,21)
InChIKeyCVHJKUODTKHPOW-UHFFFAOYSA-N
XLogP3.45
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate
CID 86591520
tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 177199447
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
tert-butyl N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 176721040
methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-oxophosphanium
CID 87420278
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
tert-butyl N-[4-[2-(3-oxomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]carbamate
CID 91268149
5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
N-[3-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 133287452
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate (CID 86596570) is tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CCNc2ccc([N+](=O)[O-])cn2)cs1.
What is the InChIKey of tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is CVHJKUODTKHPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-15(2,3)24-14(21)19-13-18-10(9-25-13)6-7-16-12-5-4-11(8-17-12)20(22)23/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)(H,18,19,21).
What are the key properties of tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 365.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 86596570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).