1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea

C18H13F2N5O3S2 — CID 167780537

IUPAC1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea
SMILESO=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)Nc1nc(C(F)F)cs1
InChIInChI=1S/C18H13F2N5O3S2/c19-14(20)12-8-30-18(23-12)24-17(28)21-5-13-22-9(7-29-13)6-25-15(26)10-3-1-2-4-11(10)16(25)27/h1-4,7-8,14H,5-6H2,(H2,21,23,24,28)
InChIKeyOZJLQQAJBREXOY-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.66
Rot. Bonds6

About 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea

1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea (PubChem CID 167780537) has the molecular formula C18H13F2N5O3S2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea
PubChem CID167780537
Molecular FormulaC18H13F2N5O3S2
Molecular Weight449.46 g/mol
Exact Mass449.04
IUPAC Name1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea
SMILESO=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)Nc1nc(C(F)F)cs1
InChIInChI=1S/C18H13F2N5O3S2/c19-14(20)12-8-30-18(23-12)24-17(28)21-5-13-22-9(7-29-13)6-25-15(26)10-3-1-2-4-11(10)16(25)27/h1-4,7-8,14H,5-6H2,(H2,21,23,24,28)
InChIKeyOZJLQQAJBREXOY-UHFFFAOYSA-N
XLogP3.66
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
CID 52887124
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
N-(3-chloro-4-methoxyphenyl)-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methylamino]propanamide
CID 167864862
N-[4-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]thiophen-2-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87743192
1-benzyl-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]urea
CID 110368636
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 51315920
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 24509638
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361609
(2-acetamido-1,3-thiazol-4-yl)methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188985
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3336196
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108768206
2-[2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 167961641

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea (CID 167780537) is 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea is O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)Nc1nc(C(F)F)cs1.
What is the InChIKey of 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is OZJLQQAJBREXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O3S2/c19-14(20)12-8-30-18(23-12)24-17(28)21-5-13-22-9(7-29-13)6-25-15(26)10-3-1-2-4-11(10)16(25)27/h1-4,7-8,14H,5-6H2,(H2,21,23,24,28).
What are the key properties of 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea?
1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 449.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-1,3-thiazol-2-yl]-3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 167780537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).