(1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride

C47H79ClN8OS2 — CID 176890982

IUPAC(1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride
SMILESCCCN(CC1CCN([C@H](C(=O)[C@H](C2CCCCC2)N2CCC(CN(CCC)C3CCc4nc(N)sc4C3)CC2)C2CCCCC2)CC1)C1CCc2nc(N)sc2C1.Cl
InChIInChI=1S/C47H78N8OS2.ClH/c1-3-23-54(37-15-17-39-41(29-37)57-46(48)50-39)31-33-19-25-52(26-20-33)43(35-11-7-5-8-12-35)45(56)44(36-13-9-6-10-14-36)53-27-21-34(22-28-53)32-55(24-4-2)38-16-18-40-42(30-38)58-47(49)51-40;/h33-38,43-44H,3-32H2,1-2H3,(H2,48,50)(H2,49,51);1H/t37?,38?,43-,44-;/m0./s1
InChIKeyDCKRNWVCVYNSIG-UNMQSNEVSA-N
MW871.79 g/mol
LogP8.92
Rot. Bonds16

About (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride

(1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride (PubChem CID 176890982) has the molecular formula C47H79ClN8OS2 and a molecular weight of 871.79 g/mol. Its IUPAC name is (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride
PubChem CID176890982
Molecular FormulaC47H79ClN8OS2
Molecular Weight871.79 g/mol
Exact Mass870.55
IUPAC Name(1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride
SMILESCCCN(CC1CCN([C@H](C(=O)[C@H](C2CCCCC2)N2CCC(CN(CCC)C3CCc4nc(N)sc4C3)CC2)C2CCCCC2)CC1)C1CCc2nc(N)sc2C1.Cl
InChIInChI=1S/C47H78N8OS2.ClH/c1-3-23-54(37-15-17-39-41(29-37)57-46(48)50-39)31-33-19-25-52(26-20-33)43(35-11-7-5-8-12-35)45(56)44(36-13-9-6-10-14-36)53-27-21-34(22-28-53)32-55(24-4-2)38-16-18-40-42(30-38)58-47(49)51-40;/h33-38,43-44H,3-32H2,1-2H3,(H2,48,50)(H2,49,51);1H/t37?,38?,43-,44-;/m0./s1
InChIKeyDCKRNWVCVYNSIG-UNMQSNEVSA-N
XLogP8.92
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.79
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride?
The IUPAC name of (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride (CID 176890982) is (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride.
What is the SMILES notation for (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride?
The canonical SMILES for (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride is CCCN(CC1CCN([C@H](C(=O)[C@H](C2CCCCC2)N2CCC(CN(CCC)C3CCc4nc(N)sc4C3)CC2)C2CCCCC2)CC1)C1CCc2nc(N)sc2C1.Cl.
What is the InChIKey of (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride?
The InChIKey is DCKRNWVCVYNSIG-UNMQSNEVSA-N. The full InChI is InChI=1S/C47H78N8OS2.ClH/c1-3-23-54(37-15-17-39-41(29-37)57-46(48)50-39)31-33-19-25-52(26-20-33)43(35-11-7-5-8-12-35)45(56)44(36-13-9-6-10-14-36)53-27-21-34(22-28-53)32-55(24-4-2)38-16-18-40-42(30-38)58-47(49)51-40;/h33-38,43-44H,3-32H2,1-2H3,(H2,48,50)(H2,49,51);1H/t37?,38?,43-,44-;/m0./s1.
What are the key properties of (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride?
(1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride has a molecular weight of 871.79 g/mol, XLogP of 8.92, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1,3-bis[4-[[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]methyl]piperidin-1-yl]-1,3-dicyclohexylpropan-2-one;hydrochloride is sourced from PubChem (CID 176890982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).