(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H28N4O3S — CID 124800312

IUPAC(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1nc(CN2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C(C)C)C(=O)[C@@H]35)O4)CC2)cs1
InChIInChI=1S/C21H28N4O3S/c1-13(2)25-12-21-5-4-16(28-21)17(18(21)20(25)27)19(26)24-8-6-23(7-9-24)10-15-11-29-14(3)22-15/h4-5,11,13,16-18H,6-10,12H2,1-3H3/t16-,17-,18-,21+/m1/s1
InChIKeyFOBZIMVBWCHLCW-IKVWTGGYSA-N
MW416.55 g/mol
LogP1.29
Rot. Bonds4

About (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 124800312) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID124800312
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1nc(CN2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C(C)C)C(=O)[C@@H]35)O4)CC2)cs1
InChIInChI=1S/C21H28N4O3S/c1-13(2)25-12-21-5-4-16(28-21)17(18(21)20(25)27)19(26)24-8-6-23(7-9-24)10-15-11-29-14(3)22-15/h4-5,11,13,16-18H,6-10,12H2,1-3H3/t16-,17-,18-,21+/m1/s1
InChIKeyFOBZIMVBWCHLCW-IKVWTGGYSA-N
XLogP1.29
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70782116
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
7-bicyclo[4.1.0]heptanyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 46972591
(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120954792
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505
(1R,7S)-3-tert-butyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70734561
1-methyl-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-2-one
CID 56812611
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54872835
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119112229
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 60963485
2-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 62636980

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 124800312) is (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is Cc1nc(CN2CCN(C(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C(C)C)C(=O)[C@@H]35)O4)CC2)cs1.
What is the InChIKey of (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is FOBZIMVBWCHLCW-IKVWTGGYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-13(2)25-12-21-5-4-16(28-21)17(18(21)20(25)27)19(26)24-8-6-23(7-9-24)10-15-11-29-14(3)22-15/h4-5,11,13,16-18H,6-10,12H2,1-3H3/t16-,17-,18-,21+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 416.55 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 124800312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).