1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

C22H24IN5O3S2 — CID 146618768

IUPAC1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCc1c(-c2ccccc2)nc2c(c1NC(=O)N=S(=O)(NI)c1cnc(C(C)(C)O)s1)CCC2
InChIInChI=1S/C22H24IN5O3S2/c1-13-18(14-8-5-4-6-9-14)25-16-11-7-10-15(16)19(13)26-21(29)27-33(31,28-23)17-12-24-20(32-17)22(2,3)30/h4-6,8-9,12,30H,7,10-11H2,1-3H3,(H2,25,26,27,28,29,31)
InChIKeyPDHMFAVVWWASEZ-UHFFFAOYSA-N
MW597.50 g/mol
LogP5.14
Rot. Bonds5

About 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (PubChem CID 146618768) has the molecular formula C22H24IN5O3S2 and a molecular weight of 597.50 g/mol. Its IUPAC name is 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
PubChem CID146618768
Molecular FormulaC22H24IN5O3S2
Molecular Weight597.50 g/mol
Exact Mass597.04
IUPAC Name1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
SMILESCc1c(-c2ccccc2)nc2c(c1NC(=O)N=S(=O)(NI)c1cnc(C(C)(C)O)s1)CCC2
InChIInChI=1S/C22H24IN5O3S2/c1-13-18(14-8-5-4-6-9-14)25-16-11-7-10-15(16)19(13)26-21(29)27-33(31,28-23)17-12-24-20(32-17)22(2,3)30/h4-6,8-9,12,30H,7,10-11H2,1-3H3,(H2,25,26,27,28,29,31)
InChIKeyPDHMFAVVWWASEZ-UHFFFAOYSA-N
XLogP5.14
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.50
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The IUPAC name of 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (CID 146618768) is 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.
What is the SMILES notation for 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The canonical SMILES for 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is Cc1c(-c2ccccc2)nc2c(c1NC(=O)N=S(=O)(NI)c1cnc(C(C)(C)O)s1)CCC2.
What is the InChIKey of 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
The InChIKey is PDHMFAVVWWASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5O3S2/c1-13-18(14-8-5-4-6-9-14)25-16-11-7-10-15(16)19(13)26-21(29)27-33(31,28-23)17-12-24-20(32-17)22(2,3)30/h4-6,8-9,12,30H,7,10-11H2,1-3H3,(H2,25,26,27,28,29,31).
What are the key properties of 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?
1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea has a molecular weight of 597.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(iodoamino)-oxo-λ6-sulfanylidene]-3-(3-methyl-2-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is sourced from PubChem (CID 146618768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).