3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide

C27H26N4O2S — CID 45353734

IUPAC3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide
SMILESCC(Nc1cccc(C(=O)NC2CC2)c1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C27H26N4O2S/c1-17(28-22-6-4-5-19(16-22)27(33)30-21-13-14-21)26(32)29-20-11-9-18(10-12-20)15-25-31-23-7-2-3-8-24(23)34-25/h2-12,16-17,21,28H,13-15H2,1H3,(H,29,32)(H,30,33)
InChIKeyDWLZZYYYSHHXRH-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.22
Rot. Bonds8

About 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide

3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide (PubChem CID 45353734) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide
PubChem CID45353734
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide
SMILESCC(Nc1cccc(C(=O)NC2CC2)c1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C27H26N4O2S/c1-17(28-22-6-4-5-19(16-22)27(33)30-21-13-14-21)26(32)29-20-11-9-18(10-12-20)15-25-31-23-7-2-3-8-24(23)34-25/h2-12,16-17,21,28H,13-15H2,1H3,(H,29,32)(H,30,33)
InChIKeyDWLZZYYYSHHXRH-UHFFFAOYSA-N
XLogP5.22
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide (CID 45353734) is 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide is CC(Nc1cccc(C(=O)NC2CC2)c1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is DWLZZYYYSHHXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-17(28-22-6-4-5-19(16-22)27(33)30-21-13-14-21)26(32)29-20-11-9-18(10-12-20)15-25-31-23-7-2-3-8-24(23)34-25/h2-12,16-17,21,28H,13-15H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide?
3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 470.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 45353734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).