3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one

C28H36ClN5O4S2 — CID 23130927

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILESC/N=c1\sc(CN2CCOCC2)c(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C28H36ClN5O4S2/c1-30-28-31(2)25(26(39-28)20-33-12-14-38-15-13-33)19-32-8-10-34(11-9-32)27(35)7-16-40(36,37)24-6-4-21-17-23(29)5-3-22(21)18-24/h3-6,17-18H,7-16,19-20H2,1-2H3/b30-28-
InChIKeyZSPQSKUINYUJST-HYOGKJQXSA-N
MW606.21 g/mol
LogP2.76
Rot. Bonds8

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 23130927) has the molecular formula C28H36ClN5O4S2 and a molecular weight of 606.21 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID23130927
Molecular FormulaC28H36ClN5O4S2
Molecular Weight606.21 g/mol
Exact Mass605.19
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one
SMILESC/N=c1\sc(CN2CCOCC2)c(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIInChI=1S/C28H36ClN5O4S2/c1-30-28-31(2)25(26(39-28)20-33-12-14-38-15-13-33)19-32-8-10-34(11-9-32)27(35)7-16-40(36,37)24-6-4-21-17-23(29)5-3-22(21)18-24/h3-6,17-18H,7-16,19-20H2,1-2H3/b30-28-
InChIKeyZSPQSKUINYUJST-HYOGKJQXSA-N
XLogP2.76
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one (CID 23130927) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one is C/N=c1\sc(CN2CCOCC2)c(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZSPQSKUINYUJST-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H36ClN5O4S2/c1-30-28-31(2)25(26(39-28)20-33-12-14-38-15-13-33)19-32-8-10-34(11-9-32)27(35)7-16-40(36,37)24-6-4-21-17-23(29)5-3-22(21)18-24/h3-6,17-18H,7-16,19-20H2,1-2H3/b30-28-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 606.21 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[[3-methyl-2-methylimino-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 23130927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).