ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

C31H38Cl2N6O3S2 — CID 87436416

IUPACethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
InChIInChI=1S/C31H38Cl2N6O3S2/c1-2-42-30(41)20-8-10-38(11-9-20)27-24(33)16-21(18-34-27)28(40)36-31-35-26(25-17-22(32)19-43-25)29(44-31)39-14-12-37(13-15-39)23-6-4-3-5-7-23/h16-20,23H,2-15H2,1H3,(H,35,36,40)
InChIKeyZJPGKQRKCHDVOR-UHFFFAOYSA-N
MW677.72 g/mol
LogP7.06
Rot. Bonds8

About ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 87436416) has the molecular formula C31H38Cl2N6O3S2 and a molecular weight of 677.72 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID87436416
Molecular FormulaC31H38Cl2N6O3S2
Molecular Weight677.72 g/mol
Exact Mass676.18
IUPAC Nameethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
InChIInChI=1S/C31H38Cl2N6O3S2/c1-2-42-30(41)20-8-10-38(11-9-20)27-24(33)16-21(18-34-27)28(40)36-31-35-26(25-17-22(32)19-43-25)29(44-31)39-14-12-37(13-15-39)23-6-4-3-5-7-23/h16-20,23H,2-15H2,1H3,(H,35,36,40)
InChIKeyZJPGKQRKCHDVOR-UHFFFAOYSA-N
XLogP7.06
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 87436416) is ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is ZJPGKQRKCHDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N6O3S2/c1-2-42-30(41)20-8-10-38(11-9-20)27-24(33)16-21(18-34-27)28(40)36-31-35-26(25-17-22(32)19-43-25)29(44-31)39-14-12-37(13-15-39)23-6-4-3-5-7-23/h16-20,23H,2-15H2,1H3,(H,35,36,40).
What are the key properties of ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 677.72 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 87436416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).