6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

C22H19ClN8O2S — CID 122637371

IUPAC6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCc1nnnn1-c1cnc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)s1
InChIInChI=1S/C22H19ClN8O2S/c1-12(26-22-25-10-20(34-22)31-13(2)28-29-30-31)16-7-14-8-17(23)19(9-18(14)27-21(16)32)33-11-15-5-3-4-6-24-15/h3-10,12H,11H2,1-2H3,(H,25,26)(H,27,32)/t12-/m0/s1
InChIKeySRLQXAICCKIORK-LBPRGKRZSA-N
MW494.97 g/mol
LogP4.07
Rot. Bonds7

About 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one

6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (PubChem CID 122637371) has the molecular formula C22H19ClN8O2S and a molecular weight of 494.97 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
PubChem CID122637371
Molecular FormulaC22H19ClN8O2S
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC Name6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
SMILESCc1nnnn1-c1cnc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)s1
InChIInChI=1S/C22H19ClN8O2S/c1-12(26-22-25-10-20(34-22)31-13(2)28-29-30-31)16-7-14-8-17(23)19(9-18(14)27-21(16)32)33-11-15-5-3-4-6-24-15/h3-10,12H,11H2,1-2H3,(H,25,26)(H,27,32)/t12-/m0/s1
InChIKeySRLQXAICCKIORK-LBPRGKRZSA-N
XLogP4.07
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one (CID 122637371) is 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is Cc1nnnn1-c1cnc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)s1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
The InChIKey is SRLQXAICCKIORK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClN8O2S/c1-12(26-22-25-10-20(34-22)31-13(2)28-29-30-31)16-7-14-8-17(23)19(9-18(14)27-21(16)32)33-11-15-5-3-4-6-24-15/h3-10,12H,11H2,1-2H3,(H,25,26)(H,27,32)/t12-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one has a molecular weight of 494.97 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one is sourced from PubChem (CID 122637371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).