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

C24H25N3O2S — CID 68635118

IUPAC2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CSC(c2cc(NC3CCCC3)c3[nH]c(-c4ccccc4)cc3c2)=N1
InChIInChI=1S/C24H25N3O2S/c28-22(29)13-19-14-30-24(26-19)17-10-16-11-20(15-6-2-1-3-7-15)27-23(16)21(12-17)25-18-8-4-5-9-18/h1-3,6-7,10-12,18-19,25,27H,4-5,8-9,13-14H2,(H,28,29)/t19-/m0/s1
InChIKeyMXDBSKIYYCEFSN-IBGZPJMESA-N
MW419.55 g/mol
LogP5.53
Rot. Bonds6

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

2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 68635118) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID68635118
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CSC(c2cc(NC3CCCC3)c3[nH]c(-c4ccccc4)cc3c2)=N1
InChIInChI=1S/C24H25N3O2S/c28-22(29)13-19-14-30-24(26-19)17-10-16-11-20(15-6-2-1-3-7-15)27-23(16)21(12-17)25-18-8-4-5-9-18/h1-3,6-7,10-12,18-19,25,27H,4-5,8-9,13-14H2,(H,28,29)/t19-/m0/s1
InChIKeyMXDBSKIYYCEFSN-IBGZPJMESA-N
XLogP5.53
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 66974222
2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196363
3-[(4R)-2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195934
3-[(4R)-2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
CID 25195935
ethyl 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 25197049
2-[2-[5-methyl-7-[[(3S)-oxolan-3-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196479
2-[2-[5-bromo-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol
CID 66974275
[(4R)-2-[5-(anilinomethyl)-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl acetate
CID 174722333
2-[2-[7-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-methyl-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 25196360
5-chloro-N-cyclopentyl-2-phenyl-1H-indol-7-amine
CID 25214710
[2-[2-[7-(oxan-4-ylmethylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetyl] 2-[2-[7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 91184365
1-[2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 91301537

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 68635118) is 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is O=C(O)C[C@H]1CSC(c2cc(NC3CCCC3)c3[nH]c(-c4ccccc4)cc3c2)=N1.
What is the InChIKey of 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MXDBSKIYYCEFSN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-22(29)13-19-14-30-24(26-19)17-10-16-11-20(15-6-2-1-3-7-15)27-23(16)21(12-17)25-18-8-4-5-9-18/h1-3,6-7,10-12,18-19,25,27H,4-5,8-9,13-14H2,(H,28,29)/t19-/m0/s1.
What are the key properties of 2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[(4S)-2-[7-(cyclopentylamino)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 419.55 g/mol, XLogP of 5.53, 6 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)-2-phenyl-1H-indol-5-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 68635118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).