tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

C34H34N6O5S2 — CID 59736685

IUPACtert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C34H34N6O5S2/c1-34(2,3)45-33(42)38-28-13-11-25(30-9-6-18-46-30)20-29(28)37-31(41)26-21-35-32(36-22-26)39-14-16-40(17-15-39)47(43,44)27-12-10-23-7-4-5-8-24(23)19-27/h4-13,18-22H,14-17H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGMSUXPWQCCPDIF-UHFFFAOYSA-N
MW670.82 g/mol
LogP6.47
Rot. Bonds7

About tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 59736685) has the molecular formula C34H34N6O5S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID59736685
Molecular FormulaC34H34N6O5S2
Molecular Weight670.82 g/mol
Exact Mass670.20
IUPAC Nametert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C34H34N6O5S2/c1-34(2,3)45-33(42)38-28-13-11-25(30-9-6-18-46-30)20-29(28)37-31(41)26-21-35-32(36-22-26)39-14-16-40(17-15-39)47(43,44)27-12-10-23-7-4-5-8-24(23)19-27/h4-13,18-22H,14-17H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGMSUXPWQCCPDIF-UHFFFAOYSA-N
XLogP6.47
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 59736685) is tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1.
What is the InChIKey of tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is GMSUXPWQCCPDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O5S2/c1-34(2,3)45-33(42)38-28-13-11-25(30-9-6-18-46-30)20-29(28)37-31(41)26-21-35-32(36-22-26)39-14-16-40(17-15-39)47(43,44)27-12-10-23-7-4-5-8-24(23)19-27/h4-13,18-22H,14-17H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 670.82 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 59736685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).