(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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride

C43H65ClN10OS2 — CID 176891001

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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride
SMILESCCCN(CC1CCN([C@H](C(=O)[C@H](c2ccc[nH]2)N2CCC(CN(CCC)C3CCc4nc(N)sc4C3)CC2)c2ccc[nH]2)CC1)C1CCc2nc(N)sc2C1.Cl
InChIInChI=1S/C43H64N10OS2.ClH/c1-3-19-52(31-9-11-33-37(25-31)55-42(44)48-33)27-29-13-21-50(22-14-29)39(35-7-5-17-46-35)41(54)40(36-8-6-18-47-36)51-23-15-30(16-24-51)28-53(20-4-2)32-10-12-34-38(26-32)56-43(45)49-34;/h5-8,17-18,29-32,39-40,46-47H,3-4,9-16,19-28H2,1-2H3,(H2,44,48)(H2,45,49);1H/t31?,32?,39-,40-;/m0./s1
InChIKeyVZVHXXOYZMNUGS-NNOPEVCFSA-N
MW837.65 g/mol
LogP7.16
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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride (PubChem CID 176891001) has the molecular formula C43H65ClN10OS2 and a molecular weight of 837.65 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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride
PubChem CID176891001
Molecular FormulaC43H65ClN10OS2
Molecular Weight837.65 g/mol
Exact Mass836.45
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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride
SMILESCCCN(CC1CCN([C@H](C(=O)[C@H](c2ccc[nH]2)N2CCC(CN(CCC)C3CCc4nc(N)sc4C3)CC2)c2ccc[nH]2)CC1)C1CCc2nc(N)sc2C1.Cl
InChIInChI=1S/C43H64N10OS2.ClH/c1-3-19-52(31-9-11-33-37(25-31)55-42(44)48-33)27-29-13-21-50(22-14-29)39(35-7-5-17-46-35)41(54)40(36-8-6-18-47-36)51-23-15-30(16-24-51)28-53(20-4-2)32-10-12-34-38(26-32)56-43(45)49-34;/h5-8,17-18,29-32,39-40,46-47H,3-4,9-16,19-28H2,1-2H3,(H2,44,48)(H2,45,49);1H/t31?,32?,39-,40-;/m0./s1
InChIKeyVZVHXXOYZMNUGS-NNOPEVCFSA-N
XLogP7.16
TPSA139.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.65
LogP ≤ 57.16
H-Bond Donors ≤ 54
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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride (CID 176891001) 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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride is CCCN(CC1CCN([C@H](C(=O)[C@H](c2ccc[nH]2)N2CCC(CN(CCC)C3CCc4nc(N)sc4C3)CC2)c2ccc[nH]2)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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride?
The InChIKey is VZVHXXOYZMNUGS-NNOPEVCFSA-N. The full InChI is InChI=1S/C43H64N10OS2.ClH/c1-3-19-52(31-9-11-33-37(25-31)55-42(44)48-33)27-29-13-21-50(22-14-29)39(35-7-5-17-46-35)41(54)40(36-8-6-18-47-36)51-23-15-30(16-24-51)28-53(20-4-2)32-10-12-34-38(26-32)56-43(45)49-34;/h5-8,17-18,29-32,39-40,46-47H,3-4,9-16,19-28H2,1-2H3,(H2,44,48)(H2,45,49);1H/t31?,32?,39-,40-;/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-bis(1H-pyrrol-2-yl)propan-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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride has a molecular weight of 837.65 g/mol, XLogP of 7.16, 16 rotatable bonds, 4 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-bis(1H-pyrrol-2-yl)propan-2-one;hydrochloride is sourced from PubChem (CID 176891001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).