tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C26H32ClN5O4S2 — CID 123805347

IUPACtert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCC1=NN(c2ccccc2)C=C(c2cc(Cl)c(C3(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N3)s2)C1C
InChIInChI=1S/C26H32ClN5O4S2/c1-16-17(2)30-32(18-11-9-8-10-12-18)14-19(16)21-13-20(27)22(37-21)26(6)15-38(34,35)31(7)23(29-26)28-24(33)36-25(3,4)5/h8-14,16H,15H2,1-7H3,(H,28,29,33)
InChIKeyRCWDNHPPZHIGRS-UHFFFAOYSA-N
MW578.16 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 123805347) has the molecular formula C26H32ClN5O4S2 and a molecular weight of 578.16 g/mol. Its IUPAC name is tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID123805347
Molecular FormulaC26H32ClN5O4S2
Molecular Weight578.16 g/mol
Exact Mass577.16
IUPAC Nametert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCC1=NN(c2ccccc2)C=C(c2cc(Cl)c(C3(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N3)s2)C1C
InChIInChI=1S/C26H32ClN5O4S2/c1-16-17(2)30-32(18-11-9-8-10-12-18)14-19(16)21-13-20(27)22(37-21)26(6)15-38(34,35)31(7)23(29-26)28-24(33)36-25(3,4)5/h8-14,16H,15H2,1-7H3,(H,28,29,33)
InChIKeyRCWDNHPPZHIGRS-UHFFFAOYSA-N
XLogP5.65
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
tert-butyl N-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531
tert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 149145132
tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118424744
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(5S)-5-(3-chloro-5-imidazo[1,2-a]pyridin-2-ylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634264
tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 126634066
tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 121419809
tert-butyl N-[(3S)-3-(3-chloro-5-methylthiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 90137855
methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
CID 126633636
tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 135144005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 123805347) is tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CC1=NN(c2ccccc2)C=C(c2cc(Cl)c(C3(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N3)s2)C1C.
What is the InChIKey of tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is RCWDNHPPZHIGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O4S2/c1-16-17(2)30-32(18-11-9-8-10-12-18)14-19(16)21-13-20(27)22(37-21)26(6)15-38(34,35)31(7)23(29-26)28-24(33)36-25(3,4)5/h8-14,16H,15H2,1-7H3,(H,28,29,33).
What are the key properties of tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 578.16 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 123805347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).