(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide

C25H27N7O2S — CID 3011775

IUPAC(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1cccc(-c2ccc(NC(=O)Nc3nc4ccccc4s3)nc2)c1
InChIInChI=1S/C25H27N7O2S/c26-13-4-3-8-19(27)23(33)29-18-7-5-6-16(14-18)17-11-12-22(28-15-17)31-24(34)32-25-30-20-9-1-2-10-21(20)35-25/h1-2,5-7,9-12,14-15,19H,3-4,8,13,26-27H2,(H,29,33)(H2,28,30,31,32,34)/t19-/m0/s1
InChIKeyTWSPGUBATYACRD-IBGZPJMESA-N
MW489.61 g/mol
LogP4.40
Rot. Bonds9

About (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide

(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide (PubChem CID 3011775) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide
PubChem CID3011775
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1cccc(-c2ccc(NC(=O)Nc3nc4ccccc4s3)nc2)c1
InChIInChI=1S/C25H27N7O2S/c26-13-4-3-8-19(27)23(33)29-18-7-5-6-16(14-18)17-11-12-22(28-15-17)31-24(34)32-25-30-20-9-1-2-10-21(20)35-25/h1-2,5-7,9-12,14-15,19H,3-4,8,13,26-27H2,(H,29,33)(H2,28,30,31,32,34)/t19-/m0/s1
InChIKeyTWSPGUBATYACRD-IBGZPJMESA-N
XLogP4.40
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide (CID 3011775) is (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide is NCCCC[C@H](N)C(=O)Nc1cccc(-c2ccc(NC(=O)Nc3nc4ccccc4s3)nc2)c1.
What is the InChIKey of (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide?
The InChIKey is TWSPGUBATYACRD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7O2S/c26-13-4-3-8-19(27)23(33)29-18-7-5-6-16(14-18)17-11-12-22(28-15-17)31-24(34)32-25-30-20-9-1-2-10-21(20)35-25/h1-2,5-7,9-12,14-15,19H,3-4,8,13,26-27H2,(H,29,33)(H2,28,30,31,32,34)/t19-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide?
(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide has a molecular weight of 489.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridinyl]phenyl]hexanamide is sourced from PubChem (CID 3011775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).