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

C31H29N5O6S — CID 91577002

IUPACbenzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESO=C(Nc1cccnc1)c1ccc(N(C(=O)C2COC3(CCOCC3)N2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C31H29N5O6S/c37-27(34-24-7-4-14-32-19-24)23-8-10-25(11-9-23)35(29-33-15-18-43-29)28(38)26-21-42-31(12-16-40-17-13-31)36(26)30(39)41-20-22-5-2-1-3-6-22/h1-11,14-15,18-19,26H,12-13,16-17,20-21H2,(H,34,37)
InChIKeyZDCROJJTILPUNT-UHFFFAOYSA-N
MW599.67 g/mol
LogP5.00
Rot. Bonds7

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

benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 91577002) has the molecular formula C31H29N5O6S and a molecular weight of 599.67 g/mol. Its IUPAC name is benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID91577002
Molecular FormulaC31H29N5O6S
Molecular Weight599.67 g/mol
Exact Mass599.18
IUPAC Namebenzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESO=C(Nc1cccnc1)c1ccc(N(C(=O)C2COC3(CCOCC3)N2C(=O)OCc2ccccc2)c2nccs2)cc1
InChIInChI=1S/C31H29N5O6S/c37-27(34-24-7-4-14-32-19-24)23-8-10-25(11-9-23)35(29-33-15-18-43-29)28(38)26-21-42-31(12-16-40-17-13-31)36(26)30(39)41-20-22-5-2-1-3-6-22/h1-11,14-15,18-19,26H,12-13,16-17,20-21H2,(H,34,37)
InChIKeyZDCROJJTILPUNT-UHFFFAOYSA-N
XLogP5.00
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91430237
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
4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 67387283
benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 91584905
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazolidine-3-carboxylate
CID 91099695
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91270592
pyridin-4-ylmethyl 2-[[4-(cyclopropylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90717753
benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91575163
benzyl 2-[[5-(cyclopropylcarbamoyl)-2-pyridinyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90993617
benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129
benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91460577

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of 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) is benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate is O=C(Nc1cccnc1)c1ccc(N(C(=O)C2COC3(CCOCC3)N2C(=O)OCc2ccccc2)c2nccs2)cc1.
What is the InChIKey of benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is ZDCROJJTILPUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6S/c37-27(34-24-7-4-14-32-19-24)23-8-10-25(11-9-23)35(29-33-15-18-43-29)28(38)26-21-42-31(12-16-40-17-13-31)36(26)30(39)41-20-22-5-2-1-3-6-22/h1-11,14-15,18-19,26H,12-13,16-17,20-21H2,(H,34,37).
What are the key properties of benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate?
benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 599.67 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 91577002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).