N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C17H26N6OS2 — CID 175005405

IUPACN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCC(=O)N[C@H]1CCc2nc(N)sc2C1.Nc1nc2c(s1)C[C@@H](N)CC2
InChIInChI=1S/C10H15N3OS.C7H11N3S/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7;8-4-1-2-5-6(3-4)11-7(9)10-5/h6H,2-5H2,1H3,(H2,11,13)(H,12,14);4H,1-3,8H2,(H2,9,10)/t6-;4-/m00/s1
InChIKeyHDCWNSIPHLGJJS-FPAZSGHZSA-N
MW394.57 g/mol
LogP1.65
Rot. Bonds2

About N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 175005405) has the molecular formula C17H26N6OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID175005405
Molecular FormulaC17H26N6OS2
Molecular Weight394.57 g/mol
Exact Mass394.16
IUPAC NameN-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCC(=O)N[C@H]1CCc2nc(N)sc2C1.Nc1nc2c(s1)C[C@@H](N)CC2
InChIInChI=1S/C10H15N3OS.C7H11N3S/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7;8-4-1-2-5-6(3-4)11-7(9)10-5/h6H,2-5H2,1H3,(H2,11,13)(H,12,14);4H,1-3,8H2,(H2,9,10)/t6-;4-/m00/s1
InChIKeyHDCWNSIPHLGJJS-FPAZSGHZSA-N
XLogP1.65
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 175005405) is N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCC(=O)N[C@H]1CCc2nc(N)sc2C1.Nc1nc2c(s1)C[C@@H](N)CC2.
What is the InChIKey of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is HDCWNSIPHLGJJS-FPAZSGHZSA-N. The full InChI is InChI=1S/C10H15N3OS.C7H11N3S/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7;8-4-1-2-5-6(3-4)11-7(9)10-5/h6H,2-5H2,1H3,(H2,11,13)(H,12,14);4H,1-3,8H2,(H2,9,10)/t6-;4-/m00/s1.
What are the key properties of N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 394.57 g/mol, XLogP of 1.65, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 175005405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).