propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate

C23H25ClN2O3S — CID 154666112

IUPACpropan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cc(-c3ccnc(C(C)(C)CO)c3)cs2)c(Cl)c1
InChIInChI=1S/C23H25ClN2O3S/c1-14(2)29-22(28)26-17-5-6-18(19(24)11-17)20-9-16(12-30-20)15-7-8-25-21(10-15)23(3,4)13-27/h5-12,14,27H,13H2,1-4H3,(H,26,28)
InChIKeyXEZXQFOGGNKKSV-UHFFFAOYSA-N
MW444.98 g/mol
LogP6.36
Rot. Bonds6

About propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate

propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate (PubChem CID 154666112) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate
PubChem CID154666112
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Namepropan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cc(-c3ccnc(C(C)(C)CO)c3)cs2)c(Cl)c1
InChIInChI=1S/C23H25ClN2O3S/c1-14(2)29-22(28)26-17-5-6-18(19(24)11-17)20-9-16(12-30-20)15-7-8-25-21(10-15)23(3,4)13-27/h5-12,14,27H,13H2,1-4H3,(H,26,28)
InChIKeyXEZXQFOGGNKKSV-UHFFFAOYSA-N
XLogP6.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
CID 162781923
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate
CID 162781929
tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate
CID 155026218
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666153
2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-1-ol
CID 161251858
1-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-3-(4-hydroxycyclohexyl)propan-2-one
CID 163954422
3-[4-[4-[2-chloro-4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2-pyridinyl]-1-methoxy-2-methylbutan-2-ol
CID 166695759
N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666195
propan-2-yl N-(3-chloro-4-formylphenyl)carbamate
CID 12553757
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate (CID 154666112) is propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cc(-c3ccnc(C(C)(C)CO)c3)cs2)c(Cl)c1.
What is the InChIKey of propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate?
The InChIKey is XEZXQFOGGNKKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-14(2)29-22(28)26-17-5-6-18(19(24)11-17)20-9-16(12-30-20)15-7-8-25-21(10-15)23(3,4)13-27/h5-12,14,27H,13H2,1-4H3,(H,26,28).
What are the key properties of propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate?
propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate has a molecular weight of 444.98 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate is sourced from PubChem (CID 154666112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).