N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide

C18H20ClN3O4S — CID 154757997

IUPACN-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)s1
InChIInChI=1S/C18H20ClN3O4S/c1-11-10-13(19)5-6-14(11)26-9-3-4-16(24)21-22-18(25)15-7-8-17(27-15)20-12(2)23/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyDDZWZSXFAWZMNU-UHFFFAOYSA-N
MW409.90 g/mol
LogP3.29
Rot. Bonds7

About N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide

N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide (PubChem CID 154757997) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
PubChem CID154757997
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC NameN-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)s1
InChIInChI=1S/C18H20ClN3O4S/c1-11-10-13(19)5-6-14(11)26-9-3-4-16(24)21-22-18(25)15-7-8-17(27-15)20-12(2)23/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyDDZWZSXFAWZMNU-UHFFFAOYSA-N
XLogP3.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-[1-(5-methylthiophen-2-yl)ethylideneamino]butanamide
CID 4279767
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide
CID 30544540
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea
CID 17371485
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]butanamide
CID 6023846

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide (CID 154757997) is N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide is CC(=O)Nc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)s1.
What is the InChIKey of N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide?
The InChIKey is DDZWZSXFAWZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-11-10-13(19)5-6-14(11)26-9-3-4-16(24)21-22-18(25)15-7-8-17(27-15)20-12(2)23/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide?
N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide has a molecular weight of 409.90 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 154757997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).