1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea

C20H24Cl2N6O3S — CID 58679167

IUPAC1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea
SMILESCC(C)(C)c1nc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C20H24Cl2N6O3S/c1-19(2,3)17-25-13(15(29)28-7-6-24-16(30)20(28,4)5)14(32-17)27-18(31)26-12-10(21)8-23-9-11(12)22/h8-9H,6-7H2,1-5H3,(H,24,30)(H2,23,26,27,31)
InChIKeyCLVIAGNUUQNMHB-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.14
Rot. Bonds3

About 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea

1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea (PubChem CID 58679167) has the molecular formula C20H24Cl2N6O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea
PubChem CID58679167
Molecular FormulaC20H24Cl2N6O3S
Molecular Weight499.42 g/mol
Exact Mass498.10
IUPAC Name1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea
SMILESCC(C)(C)c1nc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C20H24Cl2N6O3S/c1-19(2,3)17-25-13(15(29)28-7-6-24-16(30)20(28,4)5)14(32-17)27-18(31)26-12-10(21)8-23-9-11(12)22/h8-9H,6-7H2,1-5H3,(H,24,30)(H2,23,26,27,31)
InChIKeyCLVIAGNUUQNMHB-UHFFFAOYSA-N
XLogP4.14
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea?
The IUPAC name of 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea (CID 58679167) is 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea?
The canonical SMILES for 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea is CC(C)(C)c1nc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2c(Cl)cncc2Cl)s1.
What is the InChIKey of 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea?
The InChIKey is CLVIAGNUUQNMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O3S/c1-19(2,3)17-25-13(15(29)28-7-6-24-16(30)20(28,4)5)14(32-17)27-18(31)26-12-10(21)8-23-9-11(12)22/h8-9H,6-7H2,1-5H3,(H,24,30)(H2,23,26,27,31).
What are the key properties of 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea?
1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea has a molecular weight of 499.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]-3-(3,5-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 58679167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).