N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide

C23H33N7O2S — CID 134612000

IUPACN-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C23H33N7O2S/c1-14(31)25-15-8-11-30(12-9-15)23-28-20(26-16-5-4-10-24-13-16)19(21(32)29-23)22-27-17-6-2-3-7-18(17)33-22/h2-3,6-7,15-16,19-20,23-24,26,28H,4-5,8-13H2,1H3,(H,25,31)(H,29,32)/t16-,19?,20?,23?/m1/s1
InChIKeyGOGNVFJQKYUONV-RVSLKYKFSA-N
MW471.63 g/mol
LogP0.65
Rot. Bonds5

About N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide

N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide (PubChem CID 134612000) has the molecular formula C23H33N7O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
PubChem CID134612000
Molecular FormulaC23H33N7O2S
Molecular Weight471.63 g/mol
Exact Mass471.24
IUPAC NameN-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C23H33N7O2S/c1-14(31)25-15-8-11-30(12-9-15)23-28-20(26-16-5-4-10-24-13-16)19(21(32)29-23)22-27-17-6-2-3-7-18(17)33-22/h2-3,6-7,15-16,19-20,23-24,26,28H,4-5,8-13H2,1H3,(H,25,31)(H,29,32)/t16-,19?,20?,23?/m1/s1
InChIKeyGOGNVFJQKYUONV-RVSLKYKFSA-N
XLogP0.65
TPSA110.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
CID 134611987
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
CID 134612193
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-diazinan-4-one
CID 134612233
5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612303
(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134611970
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612026
6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
CID 134612252
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-propan-2-ylcyclopentyl]amino]-2-(4-pyrimidin-5-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612127
5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
CID 134612324
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
N-[1-[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]piperidin-4-yl]acetamide
CID 97248741
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119426384

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide (CID 134612000) is N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1.
What is the InChIKey of N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide?
The InChIKey is GOGNVFJQKYUONV-RVSLKYKFSA-N. The full InChI is InChI=1S/C23H33N7O2S/c1-14(31)25-15-8-11-30(12-9-15)23-28-20(26-16-5-4-10-24-13-16)19(21(32)29-23)22-27-17-6-2-3-7-18(17)33-22/h2-3,6-7,15-16,19-20,23-24,26,28H,4-5,8-13H2,1H3,(H,25,31)(H,29,32)/t16-,19?,20?,23?/m1/s1.
What are the key properties of N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide?
N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide has a molecular weight of 471.63 g/mol, XLogP of 0.65, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 134612000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).