tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate

C21H34N6O4S — CID 58893588

IUPACtert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCN1CCN(C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c2nc3c(s2)CN(C)CC3)CC1
InChIInChI=1S/C21H34N6O4S/c1-21(2,3)31-20(30)22-12-15(19(29)27-10-8-25(4)9-11-27)23-17(28)18-24-14-6-7-26(5)13-16(14)32-18/h15H,6-13H2,1-5H3,(H,22,30)(H,23,28)
InChIKeyMSFJSGVJPYNMQV-UHFFFAOYSA-N
MW466.61 g/mol
LogP0.53
Rot. Bonds5

About tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate

tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate (PubChem CID 58893588) has the molecular formula C21H34N6O4S and a molecular weight of 466.61 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
PubChem CID58893588
Molecular FormulaC21H34N6O4S
Molecular Weight466.61 g/mol
Exact Mass466.24
IUPAC Nametert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCN1CCN(C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c2nc3c(s2)CN(C)CC3)CC1
InChIInChI=1S/C21H34N6O4S/c1-21(2,3)31-20(30)22-12-15(19(29)27-10-8-25(4)9-11-27)23-17(28)18-24-14-6-7-26(5)13-16(14)32-18/h15H,6-13H2,1-5H3,(H,22,30)(H,23,28)
InChIKeyMSFJSGVJPYNMQV-UHFFFAOYSA-N
XLogP0.53
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-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-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate (CID 58893588) is tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate is CN1CCN(C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c2nc3c(s2)CN(C)CC3)CC1.
What is the InChIKey of tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
The InChIKey is MSFJSGVJPYNMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O4S/c1-21(2,3)31-20(30)22-12-15(19(29)27-10-8-25(4)9-11-27)23-17(28)18-24-14-6-7-26(5)13-16(14)32-18/h15H,6-13H2,1-5H3,(H,22,30)(H,23,28).
What are the key properties of tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate?
tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate has a molecular weight of 466.61 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 58893588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).