[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid

C20H34N4O2S — CID 87347698

IUPAC[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(CCN[C@H]2CCc3nc(N)sc3C2)CC1
InChIInChI=1S/C20H34N4O2S/c1-20(2,3)24(19(25)26)15-7-4-13(5-8-15)10-11-22-14-6-9-16-17(12-14)27-18(21)23-16/h13-15,22H,4-12H2,1-3H3,(H2,21,23)(H,25,26)/t13?,14-,15?/m0/s1
InChIKeyOGDOQFKZHLMUQQ-SLTAFYQDSA-N
MW394.59 g/mol
LogP3.90
Rot. Bonds5

About [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid

[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 87347698) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid
PubChem CID87347698
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(CCN[C@H]2CCc3nc(N)sc3C2)CC1
InChIInChI=1S/C20H34N4O2S/c1-20(2,3)24(19(25)26)15-7-4-13(5-8-15)10-11-22-14-6-9-16-17(12-14)27-18(21)23-16/h13-15,22H,4-12H2,1-3H3,(H2,21,23)(H,25,26)/t13?,14-,15?/m0/s1
InChIKeyOGDOQFKZHLMUQQ-SLTAFYQDSA-N
XLogP3.90
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid (CID 87347698) is [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CCC(CCN[C@H]2CCc3nc(N)sc3C2)CC1.
What is the InChIKey of [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is OGDOQFKZHLMUQQ-SLTAFYQDSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-20(2,3)24(19(25)26)15-7-4-13(5-8-15)10-11-22-14-6-9-16-17(12-14)27-18(21)23-16/h13-15,22H,4-12H2,1-3H3,(H2,21,23)(H,25,26)/t13?,14-,15?/m0/s1.
What are the key properties of [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid?
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 394.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]ethyl]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87347698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).