2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C18H16ClN5O2S — CID 18567616

IUPAC2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1cccnc1
InChIInChI=1S/C18H16ClN5O2S/c19-13-4-1-5-14(7-13)22-17(26)24-18-23-15(11-27-18)8-16(25)21-10-12-3-2-6-20-9-12/h1-7,9,11H,8,10H2,(H,21,25)(H2,22,23,24,26)
InChIKeyZEDCDLQHBHXSFT-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 18567616) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID18567616
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC Name2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1cccnc1
InChIInChI=1S/C18H16ClN5O2S/c19-13-4-1-5-14(7-13)22-17(26)24-18-23-15(11-27-18)8-16(25)21-10-12-3-2-6-20-9-12/h1-7,9,11H,8,10H2,(H,21,25)(H2,22,23,24,26)
InChIKeyZEDCDLQHBHXSFT-UHFFFAOYSA-N
XLogP3.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 18567616) is 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1)NCc1cccnc1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZEDCDLQHBHXSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c19-13-4-1-5-14(7-13)22-17(26)24-18-23-15(11-27-18)8-16(25)21-10-12-3-2-6-20-9-12/h1-7,9,11H,8,10H2,(H,21,25)(H2,22,23,24,26).
What are the key properties of 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 401.88 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 18567616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).