N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C27H35N3O2S — CID 110875408

IUPACN-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccs1)[C@@H]23)NCc1ccccc1
InChIInChI=1S/C27H35N3O2S/c31-25(28-18-20-8-2-1-3-9-20)14-4-12-23-22-11-6-16-29-15-5-10-21(26(22)29)19-30(23)27(32)24-13-7-17-33-24/h1-3,7-9,13,17,21-23,26H,4-6,10-12,14-16,18-19H2,(H,28,31)/t21-,22+,23+,26-/m0/s1
InChIKeyRKIUGBZVKDAYOX-JTKRFKOTSA-N
MW465.66 g/mol
LogP4.55
Rot. Bonds7

About N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110875408) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110875408
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC NameN-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccs1)[C@@H]23)NCc1ccccc1
InChIInChI=1S/C27H35N3O2S/c31-25(28-18-20-8-2-1-3-9-20)14-4-12-23-22-11-6-16-29-15-5-10-21(26(22)29)19-30(23)27(32)24-13-7-17-33-24/h1-3,7-9,13,17,21-23,26H,4-6,10-12,14-16,18-19H2,(H,28,31)/t21-,22+,23+,26-/m0/s1
InChIKeyRKIUGBZVKDAYOX-JTKRFKOTSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide with MolForge

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Related Compounds

N-benzyl-4-[(5S,6R,9S,13S)-7-methylsulfonyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194887
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 110195798
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
N-[(4-fluorophenyl)methyl]-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195778
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 110195911
4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
CID 110194907
(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110194858
N-[(4-fluorophenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
CID 25381636
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
CID 110194916
(4S)-N-benzyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 809777

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110875408) is N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccs1)[C@@H]23)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is RKIUGBZVKDAYOX-JTKRFKOTSA-N. The full InChI is InChI=1S/C27H35N3O2S/c31-25(28-18-20-8-2-1-3-9-20)14-4-12-23-22-11-6-16-29-15-5-10-21(26(22)29)19-30(23)27(32)24-13-7-17-33-24/h1-3,7-9,13,17,21-23,26H,4-6,10-12,14-16,18-19H2,(H,28,31)/t21-,22+,23+,26-/m0/s1.
What are the key properties of N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 465.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110875408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).