5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C20H26ClN5O2S2 — CID 42643121

IUPAC5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1
InChIInChI=1S/C20H26ClN5O2S2/c1-24-6-4-15(5-7-24)25-8-10-26(11-9-25)18(27)12-14-13-29-20(22-14)23-19(28)16-2-3-17(21)30-16/h2-3,13,15H,4-12H2,1H3,(H,22,23,28)
InChIKeyWNNDWCCTQMTXDK-UHFFFAOYSA-N
MW468.05 g/mol
LogP2.89
Rot. Bonds5

About 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42643121) has the molecular formula C20H26ClN5O2S2 and a molecular weight of 468.05 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID42643121
Molecular FormulaC20H26ClN5O2S2
Molecular Weight468.05 g/mol
Exact Mass467.12
IUPAC Name5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1
InChIInChI=1S/C20H26ClN5O2S2/c1-24-6-4-15(5-7-24)25-8-10-26(11-9-25)18(27)12-14-13-29-20(22-14)23-19(28)16-2-3-17(21)30-16/h2-3,13,15H,4-12H2,1H3,(H,22,23,28)
InChIKeyWNNDWCCTQMTXDK-UHFFFAOYSA-N
XLogP2.89
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.05
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42643121) is 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1.
What is the InChIKey of 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is WNNDWCCTQMTXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S2/c1-24-6-4-15(5-7-24)25-8-10-26(11-9-25)18(27)12-14-13-29-20(22-14)23-19(28)16-2-3-17(21)30-16/h2-3,13,15H,4-12H2,1H3,(H,22,23,28).
What are the key properties of 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 468.05 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42643121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).