1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea

C22H28N4O4S2 — CID 142588101

IUPAC1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ncc(C2(O)CCCC2)s1
InChIInChI=1S/C22H28N4O4S2/c1-13(2)16-9-15(11-23)10-17(14(3)4)19(16)25-20(27)26-32(29,30)21-24-12-18(31-21)22(28)7-5-6-8-22/h9-10,12-14,28H,5-8H2,1-4H3,(H2,25,26,27)
InChIKeyFQXRZPLUARUINJ-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.53
Rot. Bonds6

About 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea

1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea (PubChem CID 142588101) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea
PubChem CID142588101
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ncc(C2(O)CCCC2)s1
InChIInChI=1S/C22H28N4O4S2/c1-13(2)16-9-15(11-23)10-17(14(3)4)19(16)25-20(27)26-32(29,30)21-24-12-18(31-21)22(28)7-5-6-8-22/h9-10,12-14,28H,5-8H2,1-4H3,(H2,25,26,27)
InChIKeyFQXRZPLUARUINJ-UHFFFAOYSA-N
XLogP4.53
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea?
The IUPAC name of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea (CID 142588101) is 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea.
What is the SMILES notation for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea?
The canonical SMILES for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea is CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ncc(C2(O)CCCC2)s1.
What is the InChIKey of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea?
The InChIKey is FQXRZPLUARUINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-13(2)16-9-15(11-23)10-17(14(3)4)19(16)25-20(27)26-32(29,30)21-24-12-18(31-21)22(28)7-5-6-8-22/h9-10,12-14,28H,5-8H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea?
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea has a molecular weight of 476.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea is sourced from PubChem (CID 142588101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).