tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate

C25H31N7O2S — CID 73210667

IUPACtert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIInChI=1S/C25H31N7O2S/c1-25(2,3)34-24(33)29-7-4-5-18-13-19(16-27-15-18)21-17-30-23(35-21)31-22-14-20(6-8-28-22)32-11-9-26-10-12-32/h4-6,8,13-17,26H,7,9-12H2,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyQJZPBCZOFAZJNG-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.29
Rot. Bonds7

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

tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate (PubChem CID 73210667) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate
PubChem CID73210667
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Nametert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIInChI=1S/C25H31N7O2S/c1-25(2,3)34-24(33)29-7-4-5-18-13-19(16-27-15-18)21-17-30-23(35-21)31-22-14-20(6-8-28-22)32-11-9-26-10-12-32/h4-6,8,13-17,26H,7,9-12H2,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyQJZPBCZOFAZJNG-UHFFFAOYSA-N
XLogP4.29
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide
CID 15980109
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
5-(4-Methylpiperazin-1-yl)-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21064919
1-(Morpholin-4-Yl)-2-[4-(2-{[5-(Pyridin-3-Yl)-1,3-Thiazol-2-Yl]amino}pyridin-4-Yl)piperazin-1-Yl]ethanone
CID 56932125
5-(2-{[4-(4-acetylpiperazin-1-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)-N-(2-aminoethyl)nicotinamide
CID 15979751
N-(2-aminoethyl)-5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15979870
N-[2-(methylamino)ethyl]-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980347
N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980473
N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355931
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
1-[6-(4-Methylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 10294111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate (CID 73210667) is tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1.
What is the InChIKey of tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate?
The InChIKey is QJZPBCZOFAZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-25(2,3)34-24(33)29-7-4-5-18-13-19(16-27-15-18)21-17-30-23(35-21)31-22-14-20(6-8-28-22)32-11-9-26-10-12-32/h4-6,8,13-17,26H,7,9-12H2,1-3H3,(H,29,33)(H,28,30,31).
What are the key properties of tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate has a molecular weight of 493.64 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[2-[(4-piperazin-1-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]prop-2-enyl]carbamate is sourced from PubChem (CID 73210667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).