(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C20H24N4O2S — CID 51590916

IUPAC(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C20H24N4O2S/c25-18-11-15(13-24(18)12-14-7-9-21-10-8-14)19(26)23-20-22-16-5-3-1-2-4-6-17(16)27-20/h7-10,15H,1-6,11-13H2,(H,22,23,26)/t15-/m1/s1
InChIKeyLOFOZZPVWFQXSC-OAHLLOKOSA-N
MW384.51 g/mol
LogP3.18
Rot. Bonds4

About (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 51590916) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID51590916
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1CC(=O)N(Cc2ccncc2)C1
InChIInChI=1S/C20H24N4O2S/c25-18-11-15(13-24(18)12-14-7-9-21-10-8-14)19(26)23-20-22-16-5-3-1-2-4-6-17(16)27-20/h7-10,15H,1-6,11-13H2,(H,22,23,26)/t15-/m1/s1
InChIKeyLOFOZZPVWFQXSC-OAHLLOKOSA-N
XLogP3.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 112794446
1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
1-(2-chlorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 112760934
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 46969453
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
1-(2-fluorophenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 42891468
N-(3-acetamidophenyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 113184138
(3R)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 33039214
1-(3,5-dimethylphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17120918
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 7264060
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 9365397
1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 166183768

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 51590916) is (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(Nc1nc2c(s1)CCCCCC2)[C@@H]1CC(=O)N(Cc2ccncc2)C1.
What is the InChIKey of (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is LOFOZZPVWFQXSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-18-11-15(13-24(18)12-14-7-9-21-10-8-14)19(26)23-20-22-16-5-3-1-2-4-6-17(16)27-20/h7-10,15H,1-6,11-13H2,(H,22,23,26)/t15-/m1/s1.
What are the key properties of (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51590916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).