1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea

C32H41N5O5S — CID 59190608

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C32H41N5O5S/c1-19-7-10-22(15-24(19)20-8-11-21(12-9-20)34-17-23(39)18-38)35-30(42)36-27-25(16-26(43-27)31(2,3)4)28(40)37-14-13-33-29(41)32(37,5)6/h7-12,15-16,23,34,38-39H,13-14,17-18H2,1-6H3,(H,33,41)(H2,35,36,42)
InChIKeyKVKPWFZRLWNPFN-UHFFFAOYSA-N
MW607.78 g/mol
LogP4.78
Rot. Bonds8

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea (PubChem CID 59190608) has the molecular formula C32H41N5O5S and a molecular weight of 607.78 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea
PubChem CID59190608
Molecular FormulaC32H41N5O5S
Molecular Weight607.78 g/mol
Exact Mass607.28
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C32H41N5O5S/c1-19-7-10-22(15-24(19)20-8-11-21(12-9-20)34-17-23(39)18-38)35-30(42)36-27-25(16-26(43-27)31(2,3)4)28(40)37-14-13-33-29(41)32(37,5)6/h7-12,15-16,23,34,38-39H,13-14,17-18H2,1-6H3,(H,33,41)(H2,35,36,42)
InChIKeyKVKPWFZRLWNPFN-UHFFFAOYSA-N
XLogP4.78
TPSA143.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea (CID 59190608) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(O)CO)cc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea?
The InChIKey is KVKPWFZRLWNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5S/c1-19-7-10-22(15-24(19)20-8-11-21(12-9-20)34-17-23(39)18-38)35-30(42)36-27-25(16-26(43-27)31(2,3)4)28(40)37-14-13-33-29(41)32(37,5)6/h7-12,15-16,23,34,38-39H,13-14,17-18H2,1-6H3,(H,33,41)(H2,35,36,42).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea has a molecular weight of 607.78 g/mol, XLogP of 4.78, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea is sourced from PubChem (CID 59190608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).