1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid

C24H31ClN4O3S — CID 66974210

IUPAC1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1
InChIInChI=1S/C24H31ClN4O3S/c25-17-10-16-11-21(28-22(16)20(12-17)26-18-4-8-32-9-5-18)23-27-19(14-33-23)3-7-29-6-1-2-15(13-29)24(30)31/h10-12,15,18-19,26,28H,1-9,13-14H2,(H,30,31)
InChIKeyJNIKLRXJPRJRTR-UHFFFAOYSA-N
MW491.06 g/mol
LogP4.46
Rot. Bonds7

About 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid

1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid (PubChem CID 66974210) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid
PubChem CID66974210
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1
InChIInChI=1S/C24H31ClN4O3S/c25-17-10-16-11-21(28-22(16)20(12-17)26-18-4-8-32-9-5-18)23-27-19(14-33-23)3-7-29-6-1-2-15(13-29)24(30)31/h10-12,15,18-19,26,28H,1-9,13-14H2,(H,30,31)
InChIKeyJNIKLRXJPRJRTR-UHFFFAOYSA-N
XLogP4.46
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid (CID 66974210) is 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)C1.
What is the InChIKey of 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is JNIKLRXJPRJRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c25-17-10-16-11-21(28-22(16)20(12-17)26-18-4-8-32-9-5-18)23-27-19(14-33-23)3-7-29-6-1-2-15(13-29)24(30)31/h10-12,15,18-19,26,28H,1-9,13-14H2,(H,30,31).
What are the key properties of 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid?
1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 491.06 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66974210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).