tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate

C30H32N4O3S — CID 161218316

IUPACtert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/C30H32N4O3S/c1-30(2,3)37-29(36)33-25-9-7-21(28-5-4-14-38-28)16-22(25)17-27(35)23-15-20-6-8-24(18-26(20)32-19-23)34-12-10-31-11-13-34/h4-9,14-16,18-19,31H,10-13,17H2,1-3H3,(H,33,36)
InChIKeyDNIXVKHZSXBXTO-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 161218316) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate
PubChem CID161218316
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC Nametert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1
InChIInChI=1S/C30H32N4O3S/c1-30(2,3)37-29(36)33-25-9-7-21(28-5-4-14-38-28)16-22(25)17-27(35)23-15-20-6-8-24(18-26(20)32-19-23)34-12-10-31-11-13-34/h4-9,14-16,18-19,31H,10-13,17H2,1-3H3,(H,33,36)
InChIKeyDNIXVKHZSXBXTO-UHFFFAOYSA-N
XLogP6.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate
CID 162167760
tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 160520842
2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinoxalin-6-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(8-cyclopropyl-2-piperidin-1-ylquinoxalin-6-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylic acid;ethyl 8-cyclopropyl-2-piperidin-1-ylquinoxaline-6-carboxylate
CID 157237155
2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
CID 158213576
2-(2-amino-5-thiophen-2-ylphenyl)-1-(3-methylbenzimidazol-5-yl)ethanone;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[2-(3-methylbenzimidazol-5-yl)-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate;3-methylbenzimidazole-5-carboxylic acid
CID 163594465
tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate
CID 159344285
tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
CID 143559636
tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
CID 159012840
tert-butyl 4-[5-[2-[5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 158594576
tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
CID 158602447
tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate
CID 161289467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate (CID 161218316) is tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.
What is the InChIKey of tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is DNIXVKHZSXBXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-30(2,3)37-29(36)33-25-9-7-21(28-5-4-14-38-28)16-22(25)17-27(35)23-15-20-6-8-24(18-26(20)32-19-23)34-12-10-31-11-13-34/h4-9,14-16,18-19,31H,10-13,17H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 528.68 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 161218316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).