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

C18H29N5O4S — CID 58893605

IUPACtert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N(C)C)sc2C1
InChIInChI=1S/C18H29N5O4S/c1-18(2,3)27-17(26)19-9-12(16(25)22(4)5)20-14(24)15-21-11-7-8-23(6)10-13(11)28-15/h12H,7-10H2,1-6H3,(H,19,26)(H,20,24)/t12-/m0/s1
InChIKeyFGFQNKKEBUUXAR-LBPRGKRZSA-N
MW411.53 g/mol
LogP0.84
Rot. Bonds5

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

tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate (PubChem CID 58893605) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
PubChem CID58893605
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Nametert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N(C)C)sc2C1
InChIInChI=1S/C18H29N5O4S/c1-18(2,3)27-17(26)19-9-12(16(25)22(4)5)20-14(24)15-21-11-7-8-23(6)10-13(11)28-15/h12H,7-10H2,1-6H3,(H,19,26)(H,20,24)/t12-/m0/s1
InChIKeyFGFQNKKEBUUXAR-LBPRGKRZSA-N
XLogP0.84
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate (CID 58893605) is tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate is CN1CCc2nc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N(C)C)sc2C1.
What is the InChIKey of tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
The InChIKey is FGFQNKKEBUUXAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-18(2,3)27-17(26)19-9-12(16(25)22(4)5)20-14(24)15-21-11-7-8-23(6)10-13(11)28-15/h12H,7-10H2,1-6H3,(H,19,26)(H,20,24)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate?
tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate has a molecular weight of 411.53 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(dimethylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 58893605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).