[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid

C16H23N5O5S — CID 69483189

IUPAC[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid
SMILESCN1CCN(C(=O)[C@H](CNC(=O)O)NC(=O)c2nc3c(s2)COCC3)CC1
InChIInChI=1S/C16H23N5O5S/c1-20-3-5-21(6-4-20)15(23)11(8-17-16(24)25)18-13(22)14-19-10-2-7-26-9-12(10)27-14/h11,17H,2-9H2,1H3,(H,18,22)(H,24,25)/t11-/m0/s1
InChIKeyAGWCCZVIUQEGSX-NSHDSACASA-N
MW397.46 g/mol
LogP-0.64
Rot. Bonds5

About [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid

[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid (PubChem CID 69483189) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid
PubChem CID69483189
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Name[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid
SMILESCN1CCN(C(=O)[C@H](CNC(=O)O)NC(=O)c2nc3c(s2)COCC3)CC1
InChIInChI=1S/C16H23N5O5S/c1-20-3-5-21(6-4-20)15(23)11(8-17-16(24)25)18-13(22)14-19-10-2-7-26-9-12(10)27-14/h11,17H,2-9H2,1H3,(H,18,22)(H,24,25)/t11-/m0/s1
InChIKeyAGWCCZVIUQEGSX-NSHDSACASA-N
XLogP-0.64
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid (CID 69483189) is [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid is CN1CCN(C(=O)[C@H](CNC(=O)O)NC(=O)c2nc3c(s2)COCC3)CC1.
What is the InChIKey of [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid?
The InChIKey is AGWCCZVIUQEGSX-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-20-3-5-21(6-4-20)15(23)11(8-17-16(24)25)18-13(22)14-19-10-2-7-26-9-12(10)27-14/h11,17H,2-9H2,1H3,(H,18,22)(H,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid?
[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid has a molecular weight of 397.46 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 69483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).