tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate

C33H37N5O2S — CID 143559636

IUPACtert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
SMILESC=C(Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C)c1ccc(N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C33H37N5O2S/c1-24(26-7-10-28(11-8-26)38-19-17-37(18-20-38)23-25-13-15-34-16-14-25)35-30-22-27(31-6-5-21-41-31)9-12-29(30)36-32(39)40-33(2,3)4/h5-16,21-22,35H,1,17-20,23H2,2-4H3,(H,36,39)
InChIKeyGRAZIMACXAKCMM-UHFFFAOYSA-N
MW567.76 g/mol
LogP7.56
Rot. Bonds8

About tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 143559636) has the molecular formula C33H37N5O2S and a molecular weight of 567.76 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID143559636
Molecular FormulaC33H37N5O2S
Molecular Weight567.76 g/mol
Exact Mass567.27
IUPAC Nametert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate
SMILESC=C(Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C)c1ccc(N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C33H37N5O2S/c1-24(26-7-10-28(11-8-26)38-19-17-37(18-20-38)23-25-13-15-34-16-14-25)35-30-22-27(31-6-5-21-41-31)9-12-29(30)36-32(39)40-33(2,3)4/h5-16,21-22,35H,1,17-20,23H2,2-4H3,(H,36,39)
InChIKeyGRAZIMACXAKCMM-UHFFFAOYSA-N
XLogP7.56
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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CID 91287939
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
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tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
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CID 66689381
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tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 160520842
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate
CID 161218316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate (CID 143559636) is tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate is C=C(Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C)c1ccc(N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is GRAZIMACXAKCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2S/c1-24(26-7-10-28(11-8-26)38-19-17-37(18-20-38)23-25-13-15-34-16-14-25)35-30-22-27(31-6-5-21-41-31)9-12-29(30)36-32(39)40-33(2,3)4/h5-16,21-22,35H,1,17-20,23H2,2-4H3,(H,36,39).
What are the key properties of tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 567.76 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]ethenylamino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 143559636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).