2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C21H28N4O4S2 — CID 57481404

IUPAC2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC1CCC(N(CCOCc2ccccn2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C21H28N4O4S2/c1-15-5-7-17(8-6-15)25(10-11-29-13-16-4-2-3-9-22-16)21(28)24-20-23-12-19(31-20)30-14-18(26)27/h2-4,9,12,15,17H,5-8,10-11,13-14H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyDYIQFXXZOQKFIO-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.34
Rot. Bonds10

About 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 57481404) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID57481404
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC1CCC(N(CCOCc2ccccn2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1
InChIInChI=1S/C21H28N4O4S2/c1-15-5-7-17(8-6-15)25(10-11-29-13-16-4-2-3-9-22-16)21(28)24-20-23-12-19(31-20)30-14-18(26)27/h2-4,9,12,15,17H,5-8,10-11,13-14H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyDYIQFXXZOQKFIO-UHFFFAOYSA-N
XLogP4.34
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 57481404) is 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC1CCC(N(CCOCc2ccccn2)C(=O)Nc2ncc(SCC(=O)O)s2)CC1.
What is the InChIKey of 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is DYIQFXXZOQKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-15-5-7-17(8-6-15)25(10-11-29-13-16-4-2-3-9-22-16)21(28)24-20-23-12-19(31-20)30-14-18(26)27/h2-4,9,12,15,17H,5-8,10-11,13-14H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 464.61 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-methylcyclohexyl)-[2-(pyridin-2-ylmethoxy)ethyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 57481404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).