N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide

C17H14Cl2N4O2S2 — CID 55396589

IUPACN-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide
SMILESO=C(CCNC(=O)Nc1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1
InChIInChI=1S/C17H14Cl2N4O2S2/c18-13-8-11(15(19)27-13)12-9-26-17(22-12)23-14(24)6-7-20-16(25)21-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,20,21,25)(H,22,23,24)
InChIKeyWJOIZWCKKKMZHA-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.33
Rot. Bonds6

About N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide

N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide (PubChem CID 55396589) has the molecular formula C17H14Cl2N4O2S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide
PubChem CID55396589
Molecular FormulaC17H14Cl2N4O2S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC NameN-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide
SMILESO=C(CCNC(=O)Nc1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1
InChIInChI=1S/C17H14Cl2N4O2S2/c18-13-8-11(15(19)27-13)12-9-26-17(22-12)23-14(24)6-7-20-16(25)21-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,20,21,25)(H,22,23,24)
InChIKeyWJOIZWCKKKMZHA-UHFFFAOYSA-N
XLogP5.33
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 8609952
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide
CID 55461133
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]pentanamide
CID 4145582
2-chloro-N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 4146879
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-oxoquinazolin-3-yl)propanamide
CID 37034606
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(2-propoxyphenoxy)acetamide
CID 16564275
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(oxolan-2-yl)propanamide
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N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 41151831
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718070
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 18587027
N-[4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 167768820
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 55396462

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide?
The IUPAC name of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide (CID 55396589) is N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide?
The canonical SMILES for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide is O=C(CCNC(=O)Nc1ccccc1)Nc1nc(-c2cc(Cl)sc2Cl)cs1.
What is the InChIKey of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide?
The InChIKey is WJOIZWCKKKMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S2/c18-13-8-11(15(19)27-13)12-9-26-17(22-12)23-14(24)6-7-20-16(25)21-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,20,21,25)(H,22,23,24).
What are the key properties of N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide?
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide has a molecular weight of 441.37 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 55396589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).