acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H31N5O4S — CID 172913071

IUPACacetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)O.Cc1nc(CN2CCN(C(=O)c3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)cs1
InChIInChI=1S/C21H27N5O2S.C2H4O2/c1-14-23-17(13-29-14)12-24-4-6-25(7-5-24)20(27)18-2-3-19-16-8-15(9-22-10-16)11-26(19)21(18)28;1-2(3)4/h2-3,13,15-16,22H,4-12H2,1H3;1H3,(H,3,4)/t15-,16+;/m0./s1
InChIKeyOMJPMRBYHYIZOB-IDVLALEDSA-N
MW473.60 g/mol
LogP1.37
Rot. Bonds3

About acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172913071) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Nameacetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172913071
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Nameacetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)O.Cc1nc(CN2CCN(C(=O)c3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)cs1
InChIInChI=1S/C21H27N5O2S.C2H4O2/c1-14-23-17(13-29-14)12-24-4-6-25(7-5-24)20(27)18-2-3-19-16-8-15(9-22-10-16)11-26(19)21(18)28;1-2(3)4/h2-3,13,15-16,22H,4-12H2,1H3;1H3,(H,3,4)/t15-,16+;/m0./s1
InChIKeyOMJPMRBYHYIZOB-IDVLALEDSA-N
XLogP1.37
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673699
(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659140
(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661157
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 38472896
(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172660617
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 38470224
(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698
(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38472860
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 60963485
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 154750758
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172913071) is acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)O.Cc1nc(CN2CCN(C(=O)c3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)cs1.
What is the InChIKey of acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OMJPMRBYHYIZOB-IDVLALEDSA-N. The full InChI is InChI=1S/C21H27N5O2S.C2H4O2/c1-14-23-17(13-29-14)12-24-4-6-25(7-5-24)20(27)18-2-3-19-16-8-15(9-22-10-16)11-26(19)21(18)28;1-2(3)4/h2-3,13,15-16,22H,4-12H2,1H3;1H3,(H,3,4)/t15-,16+;/m0./s1.
What are the key properties of acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 473.60 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).