N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide

C27H34N4O2S — CID 53475319

IUPACN-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide
SMILESCCCN(CCC1(O)CC(NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H34N4O2S/c1-2-12-31(22-9-10-23-24(15-22)34-26(28)30-23)13-11-27(33)16-21(17-27)29-25(32)20-8-7-18-5-3-4-6-19(18)14-20/h3-8,14,21-22,33H,2,9-13,15-17H2,1H3,(H2,28,30)(H,29,32)/t21?,22-,27?/m0/s1
InChIKeyQXYZJXCNTMMWEO-ZVOVCPRUSA-N
MW478.66 g/mol
LogP4.16
Rot. Bonds8

About N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide

N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide (PubChem CID 53475319) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide
PubChem CID53475319
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide
SMILESCCCN(CCC1(O)CC(NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H34N4O2S/c1-2-12-31(22-9-10-23-24(15-22)34-26(28)30-23)13-11-27(33)16-21(17-27)29-25(32)20-8-7-18-5-3-4-6-19(18)14-20/h3-8,14,21-22,33H,2,9-13,15-17H2,1H3,(H2,28,30)(H,29,32)/t21?,22-,27?/m0/s1
InChIKeyQXYZJXCNTMMWEO-ZVOVCPRUSA-N
XLogP4.16
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide (CID 53475319) is N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide is CCCN(CCC1(O)CC(NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide?
The InChIKey is QXYZJXCNTMMWEO-ZVOVCPRUSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-2-12-31(22-9-10-23-24(15-22)34-26(28)30-23)13-11-27(33)16-21(17-27)29-25(32)20-8-7-18-5-3-4-6-19(18)14-20/h3-8,14,21-22,33H,2,9-13,15-17H2,1H3,(H2,28,30)(H,29,32)/t21?,22-,27?/m0/s1.
What are the key properties of N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide?
N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]-3-hydroxycyclobutyl]naphthalene-2-carboxamide is sourced from PubChem (CID 53475319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).