3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile

C14H19ClN4O2S — CID 94141036

IUPAC3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1
InChIInChI=1S/C14H19ClN4O2S/c15-13-11(7-16)14(22-18-13)17-8-12(10-1-4-21-9-10)19-2-5-20-6-3-19/h10,12,17H,1-6,8-9H2/t10-,12-/m1/s1
InChIKeyMUBRSZXVQZQUNA-ZYHUDNBSSA-N
MW342.85 g/mol
LogP1.82
Rot. Bonds5

About 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 94141036) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID94141036
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1
InChIInChI=1S/C14H19ClN4O2S/c15-13-11(7-16)14(22-18-13)17-8-12(10-1-4-21-9-10)19-2-5-20-6-3-19/h10,12,17H,1-6,8-9H2/t10-,12-/m1/s1
InChIKeyMUBRSZXVQZQUNA-ZYHUDNBSSA-N
XLogP1.82
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile (CID 94141036) is 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1.
What is the InChIKey of 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is MUBRSZXVQZQUNA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H19ClN4O2S/c15-13-11(7-16)14(22-18-13)17-8-12(10-1-4-21-9-10)19-2-5-20-6-3-19/h10,12,17H,1-6,8-9H2/t10-,12-/m1/s1.
What are the key properties of 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 342.85 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 94141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).