2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

C18H21N3O2S — CID 25196361

IUPAC2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C18H21N3O2S/c22-16(23)9-13-10-24-18(20-13)15-8-11-4-3-7-14(17(11)21-15)19-12-5-1-2-6-12/h3-4,7-8,12-13,19,21H,1-2,5-6,9-10H2,(H,22,23)/t13-/m0/s1
InChIKeyBUKKUUIIFNRZSS-ZDUSSCGKSA-N
MW343.45 g/mol
LogP3.86
Rot. Bonds5

About 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25196361) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25196361
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C18H21N3O2S/c22-16(23)9-13-10-24-18(20-13)15-8-11-4-3-7-14(17(11)21-15)19-12-5-1-2-6-12/h3-4,7-8,12-13,19,21H,1-2,5-6,9-10H2,(H,22,23)/t13-/m0/s1
InChIKeyBUKKUUIIFNRZSS-ZDUSSCGKSA-N
XLogP3.86
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25196361) is 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is O=C(O)C[C@H]1CSC(c2cc3cccc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BUKKUUIIFNRZSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-16(23)9-13-10-24-18(20-13)15-8-11-4-3-7-14(17(11)21-15)19-12-5-1-2-6-12/h3-4,7-8,12-13,19,21H,1-2,5-6,9-10H2,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 343.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25196361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).