tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate

C32H36N4O5S — CID 59761404

IUPACtert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1
InChIInChI=1S/C32H36N4O5S/c1-20-5-6-23(28(37)33-24-11-12-24)19-25(20)34-29(38)27-14-13-26(42-27)21-7-9-22(10-8-21)30(39)35-15-17-36(18-16-35)31(40)41-32(2,3)4/h5-10,13-14,19,24H,11-12,15-18H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyBUBLXJYZQYMVST-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 59761404) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate
PubChem CID59761404
Molecular FormulaC32H36N4O5S
Molecular Weight588.73 g/mol
Exact Mass588.24
IUPAC Nametert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1
InChIInChI=1S/C32H36N4O5S/c1-20-5-6-23(28(37)33-24-11-12-24)19-25(20)34-29(38)27-14-13-26(42-27)21-7-9-22(10-8-21)30(39)35-15-17-36(18-16-35)31(40)41-32(2,3)4/h5-10,13-14,19,24H,11-12,15-18H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyBUBLXJYZQYMVST-UHFFFAOYSA-N
XLogP5.56
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 59761459
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(4-isocyanophenyl)thiophene-2-carboxamide
CID 59761442
5-(5-carbamoyl-2-methylphenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
CID 59761393
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 46657166
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
2-bromo-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
CID 58786259
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 47039794
N-(1-benzylpiperidin-4-yl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 117079965
5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylthiophene-2-carboxamide
CID 117091590
imino-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]iminoazanium
CID 137439141
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate (CID 59761404) is tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate is Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1.
What is the InChIKey of tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is BUBLXJYZQYMVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-20-5-6-23(28(37)33-24-11-12-24)19-25(20)34-29(38)27-14-13-26(42-27)21-7-9-22(10-8-21)30(39)35-15-17-36(18-16-35)31(40)41-32(2,3)4/h5-10,13-14,19,24H,11-12,15-18H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 588.73 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]thiophen-2-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59761404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).