4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide

C27H27N3O4S — CID 5104279

IUPAC4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OCCC)cc4)sc3c2)cc1
InChIInChI=1S/C27H27N3O4S/c1-3-15-33-21-10-5-18(6-11-21)25(31)28-20-9-14-23-24(17-20)35-27(29-23)30-26(32)19-7-12-22(13-8-19)34-16-4-2/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyGHZGKHBBCTZKLB-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.38
Rot. Bonds10

About 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide

4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 5104279) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
PubChem CID5104279
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OCCC)cc4)sc3c2)cc1
InChIInChI=1S/C27H27N3O4S/c1-3-15-33-21-10-5-18(6-11-21)25(31)28-20-9-14-23-24(17-20)35-27(29-23)30-26(32)19-7-12-22(13-8-19)34-16-4-2/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyGHZGKHBBCTZKLB-UHFFFAOYSA-N
XLogP6.38
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 4938387
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide (CID 5104279) is 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide is CCCOc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(OCCC)cc4)sc3c2)cc1.
What is the InChIKey of 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is GHZGKHBBCTZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-15-33-21-10-5-18(6-11-21)25(31)28-20-9-14-23-24(17-20)35-27(29-23)30-26(32)19-7-12-22(13-8-19)34-16-4-2/h5-14,17H,3-4,15-16H2,1-2H3,(H,28,31)(H,29,30,32).
What are the key properties of 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 5104279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).