1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

C20H25ClN4O4S2 — CID 155248841

IUPAC1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
SMILESCc1nc2c(s1)CCCC2NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O
InChIInChI=1S/C20H25ClN4O4S2/c1-11-23-17-14(5-2-6-16(17)30-11)24-20(27)25-15-8-7-13(21)19(18(15)26)31(28,29)12-4-3-9-22-10-12/h7-8,12,14,22,26H,2-6,9-10H2,1H3,(H2,24,25,27)/t12-,14?/m0/s1
InChIKeyIJQAIJSIAGMXHI-NBFOIZRFSA-N
MW485.03 g/mol
LogP3.54
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea (PubChem CID 155248841) has the molecular formula C20H25ClN4O4S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
PubChem CID155248841
Molecular FormulaC20H25ClN4O4S2
Molecular Weight485.03 g/mol
Exact Mass484.10
IUPAC Name1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
SMILESCc1nc2c(s1)CCCC2NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O
InChIInChI=1S/C20H25ClN4O4S2/c1-11-23-17-14(5-2-6-16(17)30-11)24-20(27)25-15-8-7-13(21)19(18(15)26)31(28,29)12-4-3-9-22-10-12/h7-8,12,14,22,26H,2-6,9-10H2,1H3,(H2,24,25,27)/t12-,14?/m0/s1
InChIKeyIJQAIJSIAGMXHI-NBFOIZRFSA-N
XLogP3.54
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 155248890
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249041
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 50996426
1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 58180208
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea
CID 50996596
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249112
1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
CID 97445018
1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
CID 146095750
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
CID 72842438

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea (CID 155248841) is 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea is Cc1nc2c(s1)CCCC2NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The InChIKey is IJQAIJSIAGMXHI-NBFOIZRFSA-N. The full InChI is InChI=1S/C20H25ClN4O4S2/c1-11-23-17-14(5-2-6-16(17)30-11)24-20(27)25-15-8-7-13(21)19(18(15)26)31(28,29)12-4-3-9-22-10-12/h7-8,12,14,22,26H,2-6,9-10H2,1H3,(H2,24,25,27)/t12-,14?/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea has a molecular weight of 485.03 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea is sourced from PubChem (CID 155248841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).