3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C20H31N5O4S2 — CID 143391362

IUPAC3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESCNC(=O)N1CCC(N(C(=O)Nc2ncc(SCCC(=O)O)s2)C2CCCCC2)CC1
InChIInChI=1S/C20H31N5O4S2/c1-21-19(28)24-10-7-15(8-11-24)25(14-5-3-2-4-6-14)20(29)23-18-22-13-17(31-18)30-12-9-16(26)27/h13-15H,2-12H2,1H3,(H,21,28)(H,26,27)(H,22,23,29)
InChIKeyQDLMMCXNZHMUOY-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.68
Rot. Bonds7

About 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 143391362) has the molecular formula C20H31N5O4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
PubChem CID143391362
Molecular FormulaC20H31N5O4S2
Molecular Weight469.63 g/mol
Exact Mass469.18
IUPAC Name3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
SMILESCNC(=O)N1CCC(N(C(=O)Nc2ncc(SCCC(=O)O)s2)C2CCCCC2)CC1
InChIInChI=1S/C20H31N5O4S2/c1-21-19(28)24-10-7-15(8-11-24)25(14-5-3-2-4-6-14)20(29)23-18-22-13-17(31-18)30-12-9-16(26)27/h13-15H,2-12H2,1H3,(H,21,28)(H,26,27)(H,22,23,29)
InChIKeyQDLMMCXNZHMUOY-UHFFFAOYSA-N
XLogP3.68
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid (CID 143391362) is 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is CNC(=O)N1CCC(N(C(=O)Nc2ncc(SCCC(=O)O)s2)C2CCCCC2)CC1.
What is the InChIKey of 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is QDLMMCXNZHMUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4S2/c1-21-19(28)24-10-7-15(8-11-24)25(14-5-3-2-4-6-14)20(29)23-18-22-13-17(31-18)30-12-9-16(26)27/h13-15H,2-12H2,1H3,(H,21,28)(H,26,27)(H,22,23,29).
What are the key properties of 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid?
3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 469.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclohexyl-[1-(methylcarbamoyl)piperidin-4-yl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 143391362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).