N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

C27H29N5O3S2 — CID 25150932

IUPACN-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4ccc(C(C)(C)C)s4)ccc3C)cc2s1
InChIInChI=1S/C27H29N5O3S2/c1-6-28-25(35)32-26-31-18-10-8-16(13-21(18)37-26)23(33)30-19-14-17(9-7-15(19)2)29-24(34)20-11-12-22(36-20)27(3,4)5/h7-14H,6H2,1-5H3,(H,29,34)(H,30,33)(H2,28,31,32,35)
InChIKeyFJVNGAZWSRQRCQ-UHFFFAOYSA-N
MW535.70 g/mol
LogP6.61
Rot. Bonds6

About N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide

N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 25150932) has the molecular formula C27H29N5O3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID25150932
Molecular FormulaC27H29N5O3S2
Molecular Weight535.70 g/mol
Exact Mass535.17
IUPAC NameN-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4ccc(C(C)(C)C)s4)ccc3C)cc2s1
InChIInChI=1S/C27H29N5O3S2/c1-6-28-25(35)32-26-31-18-10-8-16(13-21(18)37-26)23(33)30-19-14-17(9-7-15(19)2)29-24(34)20-11-12-22(36-20)27(3,4)5/h7-14H,6H2,1-5H3,(H,29,34)(H,30,33)(H2,28,31,32,35)
InChIKeyFJVNGAZWSRQRCQ-UHFFFAOYSA-N
XLogP6.61
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide (CID 25150932) is N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is CCNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4ccc(C(C)(C)C)s4)ccc3C)cc2s1.
What is the InChIKey of N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is FJVNGAZWSRQRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S2/c1-6-28-25(35)32-26-31-18-10-8-16(13-21(18)37-26)23(33)30-19-14-17(9-7-15(19)2)29-24(34)20-11-12-22(36-20)27(3,4)5/h7-14H,6H2,1-5H3,(H,29,34)(H,30,33)(H2,28,31,32,35).
What are the key properties of N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide?
N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 535.70 g/mol, XLogP of 6.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butylthiophene-2-carbonyl)amino]-2-methylphenyl]-2-(ethylcarbamoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 25150932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).