ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C27H31N5O5S2 — CID 44976448

IUPACethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cc2)CC1
InChIInChI=1S/C27H31N5O5S2/c1-2-37-27(34)31-14-16-32(17-15-31)39(35,36)22-10-8-21(9-11-22)25(33)29-26-28-23-12-13-30(19-24(23)38-26)18-20-6-4-3-5-7-20/h3-11H,2,12-19H2,1H3,(H,28,29,33)
InChIKeyVFJJXPVNJOHQQL-UHFFFAOYSA-N
MW569.71 g/mol
LogP3.42
Rot. Bonds7

About ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 44976448) has the molecular formula C27H31N5O5S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID44976448
Molecular FormulaC27H31N5O5S2
Molecular Weight569.71 g/mol
Exact Mass569.18
IUPAC Nameethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cc2)CC1
InChIInChI=1S/C27H31N5O5S2/c1-2-37-27(34)31-14-16-32(17-15-31)39(35,36)22-10-8-21(9-11-22)25(33)29-26-28-23-12-13-30(19-24(23)38-26)18-20-6-4-3-5-7-20/h3-11H,2,12-19H2,1H3,(H,28,29,33)
InChIKeyVFJJXPVNJOHQQL-UHFFFAOYSA-N
XLogP3.42
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26841250
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride
CID 44827139
ethyl 4-[4-[[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43951726
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dimethylbenzamide
CID 42153991
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2388087
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-chloro-4-ethoxy-5-methoxybenzamide
CID 42152830
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-chloro-5-(diethylsulfamoyl)benzamide
CID 16547107
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-ethylsulfonylbenzamide
CID 26841185
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)furan-3-carboxamide
CID 17455381
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 17453392
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-chloro-5-(dimethylsulfamoyl)benzamide
CID 26900961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 44976448) is ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is VFJJXPVNJOHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S2/c1-2-37-27(34)31-14-16-32(17-15-31)39(35,36)22-10-8-21(9-11-22)25(33)29-26-28-23-12-13-30(19-24(23)38-26)18-20-6-4-3-5-7-20/h3-11H,2,12-19H2,1H3,(H,28,29,33).
What are the key properties of ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 44976448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).