5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

C22H32N6OS — CID 134611957

IUPAC5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCC1CCCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)C1
InChIInChI=1S/C22H32N6OS/c1-14-6-5-11-28(13-14)22-26-19(24-15-7-4-10-23-12-15)18(20(29)27-22)21-25-16-8-2-3-9-17(16)30-21/h2-3,8-9,14-15,18-19,22-24,26H,4-7,10-13H2,1H3,(H,27,29)/t14?,15-,18?,19?,22?/m1/s1
InChIKeyFLPRUWSHWLACNV-HHAZHDTISA-N
MW428.61 g/mol
LogP1.78
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611957) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611957
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCC1CCCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)C1
InChIInChI=1S/C22H32N6OS/c1-14-6-5-11-28(13-14)22-26-19(24-15-7-4-10-23-12-15)18(20(29)27-22)21-25-16-8-2-3-9-17(16)30-21/h2-3,8-9,14-15,18-19,22-24,26H,4-7,10-13H2,1H3,(H,27,29)/t14?,15-,18?,19?,22?/m1/s1
InChIKeyFLPRUWSHWLACNV-HHAZHDTISA-N
XLogP1.78
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699
4-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carboxamide
CID 1488116
N-allyl-4-(1,3-benzothiazol-2-yl)tetrahydro-1(2H)-pyridinecarboxamide
CID 3849718
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932639
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932640
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(piperidin-4-ylamino)-1H-pyrimidin-6-one
CID 136983815
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136983912
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-1-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983918
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136984063

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611957) is 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is CC1CCCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)C1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is FLPRUWSHWLACNV-HHAZHDTISA-N. The full InChI is InChI=1S/C22H32N6OS/c1-14-6-5-11-28(13-14)22-26-19(24-15-7-4-10-23-12-15)18(20(29)27-22)21-25-16-8-2-3-9-17(16)30-21/h2-3,8-9,14-15,18-19,22-24,26H,4-7,10-13H2,1H3,(H,27,29)/t14?,15-,18?,19?,22?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 428.61 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).