3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile

C14H15ClN4O2S — CID 133417645

IUPAC3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C14H15ClN4O2S/c15-13-10(7-16)14(22-18-13)17-8-1-3-9(4-2-8)19-11(20)5-6-12(19)21/h8-9,17H,1-6H2
InChIKeyMMUKBESZMIOSQH-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.54
Rot. Bonds3

About 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133417645) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133417645
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NC1CCC(N2C(=O)CCC2=O)CC1
InChIInChI=1S/C14H15ClN4O2S/c15-13-10(7-16)14(22-18-13)17-8-1-3-9(4-2-8)19-11(20)5-6-12(19)21/h8-9,17H,1-6H2
InChIKeyMMUKBESZMIOSQH-UHFFFAOYSA-N
XLogP2.54
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile (CID 133417645) is 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NC1CCC(N2C(=O)CCC2=O)CC1.
What is the InChIKey of 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is MMUKBESZMIOSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c15-13-10(7-16)14(22-18-13)17-8-1-3-9(4-2-8)19-11(20)5-6-12(19)21/h8-9,17H,1-6H2.
What are the key properties of 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 338.82 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133417645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).