N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide

C20H19ClN4O4S2 — CID 91800597

IUPACN-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(Cl)nc1C(=O)NCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C20H19ClN4O4S2/c1-10(2)17-16(25-20(21)31-17)19(27)22-6-5-15-24-12(8-30-15)18(26)23-11-3-4-13-14(7-11)29-9-28-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyQCSPZQXHJTXQAS-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.33
Rot. Bonds7

About N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide

N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 91800597) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID91800597
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(Cl)nc1C(=O)NCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C20H19ClN4O4S2/c1-10(2)17-16(25-20(21)31-17)19(27)22-6-5-15-24-12(8-30-15)18(26)23-11-3-4-13-14(7-11)29-9-28-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyQCSPZQXHJTXQAS-UHFFFAOYSA-N
XLogP4.33
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N1-(benzo[d][1,3]dioxol-5-yl)-N2-(2-(4-methyl-2-phenylthiazol-5-yl)ethyl)oxalamide
CID 7222866
N1-(benzo[d][1,3]dioxol-5-yl)-N2-(2-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)ethyl)oxalamide
CID 16028755
N'-(2H-1,3-Benzodioxol-5-YL)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 16028778
N-(3,4-dimethoxyphenyl)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24818950
N'-(2H-1,3-Benzodioxol-5-YL)-N-{2-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 16031940
tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate
CID 90656753
N-(2H-1,3-benzodioxol-5-yl){4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-piperazinyl}acetamide
CID 30486268
N'-[2-amino-1-[5-(hydroxymethyl)-4-methyl-thiazol-2-yl]ethyl]-N-(1,3-benzodioxol-5-yl)oxamide
CID 145998738
N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
CID 7216694
N'-(2H-1,3-Benzodioxol-5-YL)-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}ethanediamide
CID 7522174
N-(1,3-benzodioxol-5-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 16367955
N-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1,3-thiazole-4-carboxamide
CID 136579823

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 91800597) is N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(Cl)nc1C(=O)NCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is QCSPZQXHJTXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c1-10(2)17-16(25-20(21)31-17)19(27)22-6-5-15-24-12(8-30-15)18(26)23-11-3-4-13-14(7-11)29-9-28-13/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91800597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).