[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol

C27H35N5O3S — CID 143943446

IUPAC[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
SMILESCOc1cc(C)c(S)c(C)c1.O=C(c1coc(CNC2CC2)n1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H23N5O2.C9H12OS/c24-18(16-13-25-17(21-16)11-20-15-1-2-15)23-9-7-22(8-10-23)12-14-3-5-19-6-4-14;1-6-4-8(10-3)5-7(2)9(6)11/h3-6,13,15,20H,1-2,7-12H2;4-5,11H,1-3H3
InChIKeyKHLVGWRJRTVACP-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.88
Rot. Bonds7

About [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol

[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol (PubChem CID 143943446) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol.

Molecular Properties

Compound Name[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
PubChem CID143943446
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
SMILESCOc1cc(C)c(S)c(C)c1.O=C(c1coc(CNC2CC2)n1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H23N5O2.C9H12OS/c24-18(16-13-25-17(21-16)11-20-15-1-2-15)23-9-7-22(8-10-23)12-14-3-5-19-6-4-14;1-6-4-8(10-3)5-7(2)9(6)11/h3-6,13,15,20H,1-2,7-12H2;4-5,11H,1-3H3
InChIKeyKHLVGWRJRTVACP-UHFFFAOYSA-N
XLogP3.88
TPSA83.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
The IUPAC name of [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol (CID 143943446) is [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol.
What is the SMILES notation for [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
The canonical SMILES for [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol is COc1cc(C)c(S)c(C)c1.O=C(c1coc(CNC2CC2)n1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
The InChIKey is KHLVGWRJRTVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C9H12OS/c24-18(16-13-25-17(21-16)11-20-15-1-2-15)23-9-7-22(8-10-23)12-14-3-5-19-6-4-14;1-6-4-8(10-3)5-7(2)9(6)11/h3-6,13,15,20H,1-2,7-12H2;4-5,11H,1-3H3.
What are the key properties of [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol has a molecular weight of 509.68 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol is sourced from PubChem (CID 143943446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).