5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

C22H19N5O2S — CID 90015054

IUPAC5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNCc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIInChI=1S/C22H19N5O2S/c23-12-13-5-7-15(8-6-13)20(29)27-21-18(19(24)28)26-22(30-21)25-17-10-9-14-3-1-2-4-16(14)11-17/h1-11H,12,23H2,(H2,24,28)(H,25,26)(H,27,29)
InChIKeyBHOAQQIONKMFFB-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.85
Rot. Bonds6

About 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide

5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 90015054) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID90015054
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESNCc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIInChI=1S/C22H19N5O2S/c23-12-13-5-7-15(8-6-13)20(29)27-21-18(19(24)28)26-22(30-21)25-17-10-9-14-3-1-2-4-16(14)11-17/h1-11H,12,23H2,(H2,24,28)(H,25,26)(H,27,29)
InChIKeyBHOAQQIONKMFFB-UHFFFAOYSA-N
XLogP3.85
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide (CID 90015054) is 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is NCc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1.
What is the InChIKey of 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is BHOAQQIONKMFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c23-12-13-5-7-15(8-6-13)20(29)27-21-18(19(24)28)26-22(30-21)25-17-10-9-14-3-1-2-4-16(14)11-17/h1-11H,12,23H2,(H2,24,28)(H,25,26)(H,27,29).
What are the key properties of 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide?
5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90015054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).