2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid

C23H29N3O4S — CID 46847261

IUPAC2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1
InChIInChI=1S/C23H29N3O4S/c27-21(28)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(29)24-23-26-25-20(31-23)14-30-19-3-1-2-4-19/h9-12,15-16,19H,1-8,13-14H2,(H,27,28)(H,24,26,29)
InChIKeyMBHTVHKRJSAXBN-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.00
Rot. Bonds8

About 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 46847261) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
PubChem CID46847261
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1
InChIInChI=1S/C23H29N3O4S/c27-21(28)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(29)24-23-26-25-20(31-23)14-30-19-3-1-2-4-19/h9-12,15-16,19H,1-8,13-14H2,(H,27,28)(H,24,26,29)
InChIKeyMBHTVHKRJSAXBN-UHFFFAOYSA-N
XLogP5.00
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

N-[5-[(4-cyclohexylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2264812
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide
CID 46852580
5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 66740025
2-[4-(4-carbamoylphenyl)cyclohexyl]acetic acid
CID 174637513
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide
CID 3249153
4-cyclohexyl-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]benzamide
CID 60547173
2-[4-[4-[(6-benzylpyridazin-3-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
CID 56645799
4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 46851297
2-[4-(4-carbonochloridoylphenyl)cyclohexyl]acetic acid
CID 87555105
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid (CID 46847261) is 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is MBHTVHKRJSAXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-21(28)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(29)24-23-26-25-20(31-23)14-30-19-3-1-2-4-19/h9-12,15-16,19H,1-8,13-14H2,(H,27,28)(H,24,26,29).
What are the key properties of 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 443.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46847261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).