2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C18H28N4O4S2 — CID 143391421

IUPAC2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC(C)CCN(C(=O)NC(=O)Nc1ncc(SCC(=O)O)s1)C1CCCCC1
InChIInChI=1S/C18H28N4O4S2/c1-12(2)8-9-22(13-6-4-3-5-7-13)18(26)21-16(25)20-17-19-10-15(28-17)27-11-14(23)24/h10,12-13H,3-9,11H2,1-2H3,(H,23,24)(H2,19,20,21,25,26)
InChIKeyBVOPLTPRCKDRSM-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.24
Rot. Bonds8

About 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 143391421) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID143391421
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC Name2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC(C)CCN(C(=O)NC(=O)Nc1ncc(SCC(=O)O)s1)C1CCCCC1
InChIInChI=1S/C18H28N4O4S2/c1-12(2)8-9-22(13-6-4-3-5-7-13)18(26)21-16(25)20-17-19-10-15(28-17)27-11-14(23)24/h10,12-13H,3-9,11H2,1-2H3,(H,23,24)(H2,19,20,21,25,26)
InChIKeyBVOPLTPRCKDRSM-UHFFFAOYSA-N
XLogP4.24
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 143391421) is 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC(C)CCN(C(=O)NC(=O)Nc1ncc(SCC(=O)O)s1)C1CCCCC1.
What is the InChIKey of 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is BVOPLTPRCKDRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-12(2)8-9-22(13-6-4-3-5-7-13)18(26)21-16(25)20-17-19-10-15(28-17)27-11-14(23)24/h10,12-13H,3-9,11H2,1-2H3,(H,23,24)(H2,19,20,21,25,26).
What are the key properties of 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 428.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclohexyl(3-methylbutyl)carbamoyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 143391421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).