2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate

C28H28ClN3O5S — CID 68612600

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(Cl)c1)Oc1cccc2c1OCCO2
InChIInChI=1S/C28H28ClN3O5S/c29-19-6-3-5-18(15-19)25-23(31-26(38-25)17-10-11-17)27(33)32-12-2-1-7-20(32)16-30-28(34)37-22-9-4-8-21-24(22)36-14-13-35-21/h3-6,8-9,15,17,20H,1-2,7,10-14,16H2,(H,30,34)/t20-/m0/s1
InChIKeyIQKFSBBDXCXNTH-FQEVSTJZSA-N
MW554.07 g/mol
LogP5.90
Rot. Bonds6

About 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate

2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate (PubChem CID 68612600) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
PubChem CID68612600
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(Cl)c1)Oc1cccc2c1OCCO2
InChIInChI=1S/C28H28ClN3O5S/c29-19-6-3-5-18(15-19)25-23(31-26(38-25)17-10-11-17)27(33)32-12-2-1-7-20(32)16-30-28(34)37-22-9-4-8-21-24(22)36-14-13-35-21/h3-6,8-9,15,17,20H,1-2,7,10-14,16H2,(H,30,34)/t20-/m0/s1
InChIKeyIQKFSBBDXCXNTH-FQEVSTJZSA-N
XLogP5.90
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68614470
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 25120004
[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 68614089
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 25121765
(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613855
N-[[1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]naphthalene-1-carboxamide
CID 140553059
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 91342643
thieno[2,3-b]pyrazin-6-yl N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613044
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide
CID 91046051
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 25122848
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25119659

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate (CID 68612600) is 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate is O=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(Cl)c1)Oc1cccc2c1OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is IQKFSBBDXCXNTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c29-19-6-3-5-18(15-19)25-23(31-26(38-25)17-10-11-17)27(33)32-12-2-1-7-20(32)16-30-28(34)37-22-9-4-8-21-24(22)36-14-13-35-21/h3-6,8-9,15,17,20H,1-2,7,10-14,16H2,(H,30,34)/t20-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate?
2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 554.07 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 68612600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).