4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide

C22H29N5O3S — CID 133072645

IUPAC4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(=O)N1CCCN(C)CCN(C(=O)CCC(=O)Nc2nccs2)Cc2ccccc21
InChIInChI=1S/C22H29N5O3S/c1-17(28)27-12-5-11-25(2)13-14-26(16-18-6-3-4-7-19(18)27)21(30)9-8-20(29)24-22-23-10-15-31-22/h3-4,6-7,10,15H,5,8-9,11-14,16H2,1-2H3,(H,23,24,29)
InChIKeyBHBAZKSKIRLUFU-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.58
Rot. Bonds4

About 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide

4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 133072645) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
PubChem CID133072645
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(=O)N1CCCN(C)CCN(C(=O)CCC(=O)Nc2nccs2)Cc2ccccc21
InChIInChI=1S/C22H29N5O3S/c1-17(28)27-12-5-11-25(2)13-14-26(16-18-6-3-4-7-19(18)27)21(30)9-8-20(29)24-22-23-10-15-31-22/h3-4,6-7,10,15H,5,8-9,11-14,16H2,1-2H3,(H,23,24,29)
InChIKeyBHBAZKSKIRLUFU-UHFFFAOYSA-N
XLogP2.58
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 133067889
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxobutanamide
CID 56518355
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110071457
3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 74239207
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-3,3-dimethylbutan-1-one
CID 110071512
1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(2-fluorophenoxy)butan-1-one
CID 110071480
4-methyl-N-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 5377032

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide (CID 133072645) is 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide is CC(=O)N1CCCN(C)CCN(C(=O)CCC(=O)Nc2nccs2)Cc2ccccc21.
What is the InChIKey of 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is BHBAZKSKIRLUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-17(28)27-12-5-11-25(2)13-14-26(16-18-6-3-4-7-19(18)27)21(30)9-8-20(29)24-22-23-10-15-31-22/h3-4,6-7,10,15H,5,8-9,11-14,16H2,1-2H3,(H,23,24,29).
What are the key properties of 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide?
4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 443.57 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 133072645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).