1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea

C24H26N4O3S — CID 11532502

IUPAC1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C24H26N4O3S/c1-24(2,3)19-13-18(22(30)28-11-10-25-20(29)14-28)21(32-19)27-23(31)26-17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyMCCCQHVAQWKHOK-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.41
Rot. Bonds3

About 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea

1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea (PubChem CID 11532502) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
PubChem CID11532502
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C24H26N4O3S/c1-24(2,3)19-13-18(22(30)28-11-10-25-20(29)14-28)21(32-19)27-23(31)26-17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyMCCCQHVAQWKHOK-UHFFFAOYSA-N
XLogP4.41
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea (CID 11532502) is 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc3ccccc3c2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is MCCCQHVAQWKHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-24(2,3)19-13-18(22(30)28-11-10-25-20(29)14-28)21(32-19)27-23(31)26-17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,29)(H2,26,27,31).
What are the key properties of 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 450.56 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 11532502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).