(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide

C14H22N4O2S — CID 95326437

IUPAC(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide
SMILESC[C@H](NC(N)=O)C(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H22N4O2S/c1-9(17-14(15)20)13(19)16-8-4-7-12-18-10-5-2-3-6-11(10)21-12/h9H,2-8H2,1H3,(H,16,19)(H3,15,17,20)/t9-/m0/s1
InChIKeyMSUMIKLSHRDLIX-VIFPVBQESA-N
MW310.42 g/mol
LogP1.13
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide

(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide (PubChem CID 95326437) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide
PubChem CID95326437
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide
SMILESC[C@H](NC(N)=O)C(=O)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H22N4O2S/c1-9(17-14(15)20)13(19)16-8-4-7-12-18-10-5-2-3-6-11(10)21-12/h9H,2-8H2,1H3,(H,16,19)(H3,15,17,20)/t9-/m0/s1
InChIKeyMSUMIKLSHRDLIX-VIFPVBQESA-N
XLogP1.13
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide (CID 95326437) is (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide is C[C@H](NC(N)=O)C(=O)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide?
The InChIKey is MSUMIKLSHRDLIX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-9(17-14(15)20)13(19)16-8-4-7-12-18-10-5-2-3-6-11(10)21-12/h9H,2-8H2,1H3,(H,16,19)(H3,15,17,20)/t9-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide?
(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide has a molecular weight of 310.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide is sourced from PubChem (CID 95326437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).