tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate

C20H31ClN4O4S — CID 131982994

IUPACtert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate
SMILESCOc1ncc(Cl)cc1-c1c(NC(=O)OC(C)(C)C)cnn1COCCS(C)(C)C
InChIInChI=1S/C20H31ClN4O4S/c1-20(2,3)29-19(26)24-16-12-23-25(13-28-8-9-30(5,6)7)17(16)15-10-14(21)11-22-18(15)27-4/h10-12H,8-9,13H2,1-7H3,(H,24,26)
InChIKeyPWXWFKLLCCBEMZ-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.62
Rot. Bonds8

About tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate

tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate (PubChem CID 131982994) has the molecular formula C20H31ClN4O4S and a molecular weight of 459.01 g/mol. Its IUPAC name is tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate
PubChem CID131982994
Molecular FormulaC20H31ClN4O4S
Molecular Weight459.01 g/mol
Exact Mass458.18
IUPAC Nametert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate
SMILESCOc1ncc(Cl)cc1-c1c(NC(=O)OC(C)(C)C)cnn1COCCS(C)(C)C
InChIInChI=1S/C20H31ClN4O4S/c1-20(2,3)29-19(26)24-16-12-23-25(13-28-8-9-30(5,6)7)17(16)15-10-14(21)11-22-18(15)27-4/h10-12H,8-9,13H2,1-7H3,(H,24,26)
InChIKeyPWXWFKLLCCBEMZ-UHFFFAOYSA-N
XLogP4.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(5-chloro-2-methoxyphenyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 131983030
tert-butyl N-[5-iodo-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 66851624
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832220
(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
methyl 6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178148126
tert-butyl N-[2-methoxy-5-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-pyridinyl]carbamate
CID 146200706
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl N-(1-ethyl-5-iodopyrazol-4-yl)carbamate
CID 155822698
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[[2-(5-chloro-2-methoxy-3-pyridinyl)-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453514

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate (CID 131982994) is tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate is COc1ncc(Cl)cc1-c1c(NC(=O)OC(C)(C)C)cnn1COCCS(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate?
The InChIKey is PWXWFKLLCCBEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O4S/c1-20(2,3)29-19(26)24-16-12-23-25(13-28-8-9-30(5,6)7)17(16)15-10-14(21)11-22-18(15)27-4/h10-12H,8-9,13H2,1-7H3,(H,24,26).
What are the key properties of tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate?
tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate has a molecular weight of 459.01 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-chloro-2-methoxy-3-pyridinyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 131982994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).