6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea

C43H46N10O4S4 — CID 159213568

IUPAC6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ccc(C(=O)O)cn3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Sc3ccccn3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C22H23N5O3S2.C21H23N5OS2/c1-14-5-7-16(17(11-14)27-9-3-2-4-10-27)25-21(30)26-22-24-13-19(32-22)31-18-8-6-15(12-23-18)20(28)29;1-15-8-9-16(17(13-15)26-11-5-2-6-12-26)24-20(27)25-21-23-14-19(29-21)28-18-7-3-4-10-22-18/h5-8,11-13H,2-4,9-10H2,1H3,(H,28,29)(H2,24,25,26,30);3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H2,23,24,25,27)
InChIKeyKQUIUDOMQMPWPV-UHFFFAOYSA-N
MW895.18 g/mol
LogP10.96
Rot. Bonds11

About 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea

6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea (PubChem CID 159213568) has the molecular formula C43H46N10O4S4 and a molecular weight of 895.18 g/mol. Its IUPAC name is 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
PubChem CID159213568
Molecular FormulaC43H46N10O4S4
Molecular Weight895.18 g/mol
Exact Mass894.26
IUPAC Name6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ccc(C(=O)O)cn3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Sc3ccccn3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C22H23N5O3S2.C21H23N5OS2/c1-14-5-7-16(17(11-14)27-9-3-2-4-10-27)25-21(30)26-22-24-13-19(32-22)31-18-8-6-15(12-23-18)20(28)29;1-15-8-9-16(17(13-15)26-11-5-2-6-12-26)24-20(27)25-21-23-14-19(29-21)28-18-7-3-4-10-22-18/h5-8,11-13H,2-4,9-10H2,1H3,(H,28,29)(H2,24,25,26,30);3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H2,23,24,25,27)
InChIKeyKQUIUDOMQMPWPV-UHFFFAOYSA-N
XLogP10.96
TPSA177.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.18
LogP ≤ 510.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea (CID 159213568) is 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea is Cc1ccc(NC(=O)Nc2ncc(Sc3ccc(C(=O)O)cn3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Sc3ccccn3)s2)c(N2CCCCC2)c1.
What is the InChIKey of 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
The InChIKey is KQUIUDOMQMPWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2.C21H23N5OS2/c1-14-5-7-16(17(11-14)27-9-3-2-4-10-27)25-21(30)26-22-24-13-19(32-22)31-18-8-6-15(12-23-18)20(28)29;1-15-8-9-16(17(13-15)26-11-5-2-6-12-26)24-20(27)25-21-23-14-19(29-21)28-18-7-3-4-10-22-18/h5-8,11-13H,2-4,9-10H2,1H3,(H,28,29)(H2,24,25,26,30);3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H2,23,24,25,27).
What are the key properties of 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea?
6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea has a molecular weight of 895.18 g/mol, XLogP of 10.96, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 159213568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).