benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate

C31H29N5O5S2 — CID 75276973

IUPACbenzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate
SMILESO=C(Nc1cccnc1)c1ccc(-c2csc(NC(=O)C3CSC4(CCOCC4)N3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C31H29N5O5S2/c37-27(33-24-7-4-14-32-17-24)23-10-8-22(9-11-23)25-19-42-29(34-25)35-28(38)26-20-43-31(12-15-40-16-13-31)36(26)30(39)41-18-21-5-2-1-3-6-21/h1-11,14,17,19,26H,12-13,15-16,18,20H2,(H,33,37)(H,34,35,38)
InChIKeyBBCLUWNWWAYMPI-UHFFFAOYSA-N
MW615.74 g/mol
LogP5.66
Rot. Bonds7

About benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate

benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 75276973) has the molecular formula C31H29N5O5S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID75276973
Molecular FormulaC31H29N5O5S2
Molecular Weight615.74 g/mol
Exact Mass615.16
IUPAC Namebenzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate
SMILESO=C(Nc1cccnc1)c1ccc(-c2csc(NC(=O)C3CSC4(CCOCC4)N3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C31H29N5O5S2/c37-27(33-24-7-4-14-32-17-24)23-10-8-22(9-11-23)25-19-42-29(34-25)35-28(38)26-20-43-31(12-15-40-16-13-31)36(26)30(39)41-18-21-5-2-1-3-6-21/h1-11,14,17,19,26H,12-13,15-16,18,20H2,(H,33,37)(H,34,35,38)
InChIKeyBBCLUWNWWAYMPI-UHFFFAOYSA-N
XLogP5.66
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167
benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 91577002
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridin-4-yl-1,3-oxazolidine-3-carboxylate
CID 24956802
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
CID 86621883
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876
4-morpholin-4-yl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 162386909
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-quinolin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24956445

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate (CID 75276973) is benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate is O=C(Nc1cccnc1)c1ccc(-c2csc(NC(=O)C3CSC4(CCOCC4)N3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is BBCLUWNWWAYMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5S2/c37-27(33-24-7-4-14-32-17-24)23-10-8-22(9-11-23)25-19-42-29(34-25)35-28(38)26-20-43-31(12-15-40-16-13-31)36(26)30(39)41-18-21-5-2-1-3-6-21/h1-11,14,17,19,26H,12-13,15-16,18,20H2,(H,33,37)(H,34,35,38).
What are the key properties of benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate?
benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 615.74 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-[4-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-8-oxa-1-thia-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 75276973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).