1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea

C20H24F2N4O4S2 — CID 166894618

IUPAC1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea
SMILESCC(C)c1cc(OC(F)F)cc(C2CC2Nc2cnc(C(C)(C)O)s2)c1NC(=O)N=S=O
InChIInChI=1S/C20H24F2N4O4S2/c1-9(2)11-5-10(30-18(21)22)6-13(16(11)25-19(27)26-32-29)12-7-14(12)24-15-8-23-17(31-15)20(3,4)28/h5-6,8-9,12,14,18,24,28H,7H2,1-4H3,(H,25,27)
InChIKeyNRNNWVAIRSNJCG-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.99
Rot. Bonds8

About 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea

1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea (PubChem CID 166894618) has the molecular formula C20H24F2N4O4S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea
PubChem CID166894618
Molecular FormulaC20H24F2N4O4S2
Molecular Weight486.57 g/mol
Exact Mass486.12
IUPAC Name1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea
SMILESCC(C)c1cc(OC(F)F)cc(C2CC2Nc2cnc(C(C)(C)O)s2)c1NC(=O)N=S=O
InChIInChI=1S/C20H24F2N4O4S2/c1-9(2)11-5-10(30-18(21)22)6-13(16(11)25-19(27)26-32-29)12-7-14(12)24-15-8-23-17(31-15)20(3,4)28/h5-6,8-9,12,14,18,24,28H,7H2,1-4H3,(H,25,27)
InChIKeyNRNNWVAIRSNJCG-UHFFFAOYSA-N
XLogP4.99
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea?
The IUPAC name of 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea (CID 166894618) is 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea is CC(C)c1cc(OC(F)F)cc(C2CC2Nc2cnc(C(C)(C)O)s2)c1NC(=O)N=S=O.
What is the InChIKey of 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea?
The InChIKey is NRNNWVAIRSNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O4S2/c1-9(2)11-5-10(30-18(21)22)6-13(16(11)25-19(27)26-32-29)12-7-14(12)24-15-8-23-17(31-15)20(3,4)28/h5-6,8-9,12,14,18,24,28H,7H2,1-4H3,(H,25,27).
What are the key properties of 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea?
1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea has a molecular weight of 486.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-[2-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]amino]cyclopropyl]-6-propan-2-ylphenyl]-3-sulfinylurea is sourced from PubChem (CID 166894618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).