3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile

C14H19ClN4OS — CID 146125009

IUPAC3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C14H19ClN4OS/c15-12-11(9-16)13(21-18-12)17-10-14(3-7-20-8-4-14)19-5-1-2-6-19/h17H,1-8,10H2
InChIKeyGSTQOQPONFMXJZ-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.73
Rot. Bonds4

About 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 146125009) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID146125009
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C14H19ClN4OS/c15-12-11(9-16)13(21-18-12)17-10-14(3-7-20-8-4-14)19-5-1-2-6-19/h17H,1-8,10H2
InChIKeyGSTQOQPONFMXJZ-UHFFFAOYSA-N
XLogP2.73
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Chloro-5-[(4-fluorooxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
CID 146137348
3-Chloro-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-1,2-thiazole-4-carbonitrile
CID 47214821
3-Chloro-5-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 56809116
3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 94141036
3-chloro-5-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 94141037
3-chloro-5-[[(2R)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 94141038
3-chloro-5-[[(2R)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 94141039
3-Chloro-5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-1,2-thiazole-4-carbonitrile
CID 133305203
3-Chloro-5-[[4-(dimethylamino)oxan-4-yl]methylamino]-1,2-thiazole-4-carbonitrile
CID 133312362
3-Chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 133336060
3-Chloro-5-[(4-piperidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile
CID 133345975
3-Chloro-5-(oxan-4-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 146121257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile (CID 146125009) is 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1(N2CCCC2)CCOCC1.
What is the InChIKey of 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is GSTQOQPONFMXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c15-12-11(9-16)13(21-18-12)17-10-14(3-7-20-8-4-14)19-5-1-2-6-19/h17H,1-8,10H2.
What are the key properties of 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 326.85 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 146125009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).