tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate

C20H31N5O5S — CID 58893887

IUPACtert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCN1CCN(C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c2nc3c(s2)COCC3)CC1
InChIInChI=1S/C20H31N5O5S/c1-20(2,3)30-19(28)21-11-14(18(27)25-8-6-24(4)7-9-25)22-16(26)17-23-13-5-10-29-12-15(13)31-17/h14H,5-12H2,1-4H3,(H,21,28)(H,22,26)/t14-/m0/s1
InChIKeyCBMKMAHHCGSSMN-AWEZNQCLSA-N
MW453.57 g/mol
LogP0.61
Rot. Bonds5

About tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate

tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate (PubChem CID 58893887) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
PubChem CID58893887
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Nametert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCN1CCN(C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c2nc3c(s2)COCC3)CC1
InChIInChI=1S/C20H31N5O5S/c1-20(2,3)30-19(28)21-11-14(18(27)25-8-6-24(4)7-9-25)22-16(26)17-23-13-5-10-29-12-15(13)31-17/h14H,5-12H2,1-4H3,(H,21,28)(H,22,26)/t14-/m0/s1
InChIKeyCBMKMAHHCGSSMN-AWEZNQCLSA-N
XLogP0.61
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate (CID 58893887) is tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate is CN1CCN(C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c2nc3c(s2)COCC3)CC1.
What is the InChIKey of tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The InChIKey is CBMKMAHHCGSSMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-20(2,3)30-19(28)21-11-14(18(27)25-8-6-24(4)7-9-25)22-16(26)17-23-13-5-10-29-12-15(13)31-17/h14H,5-12H2,1-4H3,(H,21,28)(H,22,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate has a molecular weight of 453.57 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 58893887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).